2,3-Dimethylacrylic acid, (E)-
PubChem CID: 125468
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| Compound Synonyms | TIGLIC ACID, 80-59-1, Tiglinic acid, trans-2,3-Dimethylacrylic acid, Cevadic acid, 2-methylbut-2-enoic acid, (E)-2-Methylbut-2-enoic acid, trans-2-Methyl-2-butenoic acid, (E)-2-Methyl-2-butenoic acid, 2-Methyl-2-butenoic acid, trans-2-Methylcrotonic acid, (E)-2,3-Dimethylacrylic acid, (E)-2-Methylcrotonic acid, Crotonic acid, 2-methyl-, (E)-, 2-Butenoic acid, 2-methyl-, (2E)-, tiglate, (2E)-2-methylbut-2-enoic acid, 2,3-Dimethylacrylic acid, (E)-, 13201-46-2, alpha-Methylcrotonic acid, FEMA No. 3599, trans-alpha,beta-Dimethylacrylic acid, 2-Butenoic acid, 2-methyl-, (E)-, 2-Methylcrotonic acid, NSC 44235, Tiglinsaeure, alpha-Methylcrotonic acid, (E)-, 2-Methyl-2-butenoic acid, (E)-, EINECS 201-295-0, MFCD00066864, (E)-2-methyl-Crotonic acid, UNII-I5792N03HC, BRN 1236500, CHEBI:9592, AI3-36118, HSDB 7614, methyl methacrylic acid, I5792N03HC, NSC-8999, 2,3-Dimethylacrylic acid, NSC-44235, 2-methyl-2E-butenoic acid, trans-.alpha.,.beta.-Dimethylacrylic acid, 2-methyl-(E)-2-butenoic acid, alpha,beta-dimethyl acrylic acid, E)-2-METHYLCROTONIC ACID, NSC8999, 4-02-00-01552 (Beilstein Handbook Reference), NSC44235, 2-METHYLBUT-2-ENOIC ACID, (E)-, METHYL-2-BUTENOIC ACID, TRANS-2-, Tiglicacid, 2-Butenoic acid,2-methyl-, Cevadate, Tiglinate, epsilon-Tiglate, E-Tiglate, Methylbutenoicacid, E-Tiglic acid, (2E)-2-Methyl-2-butenoic acid, 2-methyl-Crotonate, epsilon-Tiglic acid, EINECS 236-167-3, methyl crotonic acid, methylmethacrylic acid, 2,3-Dimethylacrylate, 2-methyl-2-butenoate, Tiglic acid, (E)-, 2-Methylbut-2-enoate, 2-methyl-Crotonic acid, trans-2-Methylcrotonate, (E)-2-Methylcrotonate, 2-methylbut-2-enoicacid, (E)-2-methyl-Crotonate, alpha-methyl-crotonic acid, TIGLIC ACID [MI], trans-2,3-Dimethylacrylic acid (Tiglic acid), bmse000727, TIGLIC ACID [HSDB], trans-2,3-Dimethylacrylate, (E)-2,3-Dimethylacrylate, 2-methyl-(E)-2-butenoate, trans-2-Methyl-2-butenoate, (E)-2-methyl-2-Butenoate, SCHEMBL15042, CHEMBL52416, (2E)-2-Methyl-2-butenoate, GTPL6499, trans-Crotonic acid, 2-methyl-, CHEBI:36432, trans-alpha,beta-Dimethylacrylate, DTXSID80883257, trans-2-methyl-but-2-enoic acid, BCP18945, (2E)-2-Methyl-2-butenoic acid #, LMFA01020030, s3789, AKOS003375681, CCG-266028, CS-W013715, FM71312, HY-W012999, trans-2,3-Dimethylacrylic acid, 98%, (E)-.ALPHA.-METHYLCROTONIC ACID, NCGC00648718-02, DA-58577, LS-13047, CS-0356606, NS00009823, T0246, Tiglic acid/trans-2,3-Dimethylacrylic acid), EN300-83150, C08279, D78012, EN300-370249, TRANS-2-METHYL-2-BUTENOIC ACID [FHFI], trans-2-Methyl-2-butenoic acid, >=99%, FG, Q425475, Q27116830, F0001-2086, Z1205493556, trans-2-Methylcrotonic acid = trans-2-Methyl-2-butenoate, trans-2-Methylcrotonic acid = trans-2-Methyl-2-butenoic acid, trans-2-Methylcrotonic acid = trans-2-Methyl-2-butenoic acid = Tiglinate, alpha,beta-dimethyl acrylic acid, 2-Methyl-2-butenoic acid, (E)-2-methyl-Crotonic acid, trans-2-Methylcrotonic acid = trans-2-Methyl-2-butenoic acid = Tiglinic acid, 201-295-0, trans-2,3-Dimethylacrylic acid, trans-2-Methyl-2-butenoic acid, (2E)-2-Methyl-2-butenoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Branched fatty acids |
| Deep Smiles | C/C=CC))/C=O)O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | (E)-2-methylbut-2-enoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIERETOOQGIECD-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (e)-2,3-Dimethylacrylic acid, (e)-2-Methylbut-2-enoic acid, (e)-2-Methylcrotonic acid, Methyl methacrylic acid, Tiglinsaeure, trans-2,3-Dimethylacrylic acid, trans-2-Methyl-2-butenoic acid, trans-2-Methylcrotonic acid, trans-alpha,beta-Dimethylacrylic acid, (e)-2,3-Dimethylacrylate, (e)-2-Methylbut-2-enoate, (e)-2-Methylcrotonate, Methyl methacrylate, trans-2,3-Dimethylacrylate, trans-2-Methyl-2-butenoate, trans-2-Methylcrotonate, trans-a,b-Dimethylacrylate, trans-a,b-Dimethylacrylic acid, trans-alpha,beta-Dimethylacrylate, trans-Α,β-dimethylacrylate, trans-Α,β-dimethylacrylic acid, Tiglate, (2E)-2-Methyl-2-butenoate, (2E)-2-Methyl-2-butenoic acid, (e)-2-Methyl-2-butenoate, (e)-2-Methyl-2-butenoic acid, (e)-2-Methyl-crotonate, (e)-2-Methyl-crotonic acid, 2,3-Dimethylacrylate, 2,3-Dimethylacrylic acid, 2-Methyl-(e)-2-butenoate, 2-Methyl-(e)-2-butenoic acid, 2-Methyl-2-butenoate, 2-Methyl-2-butenoic acid, 2-Methyl-crotonate, 2-Methyl-crotonic acid, 2-Methylbut-2-enoate, 2-Methylbut-2-enoic acid, Cevadate, Cevadic acid, e-Tiglate, e-Tiglic acid, epsilon-Tiglate, epsilon-Tiglic acid, Methylbutenoicacid, Tiglinate, Tiglinic acid, trans-2-Methylcrotonic acid = trans-2-methyl-2-butenoate, trans-2-Methylcrotonic acid = trans-2-methyl-2-butenoic acid, trans-2-Methylcrotonic acid = trans-2-methyl-2-butenoic acid = tiglinate, trans-2-Methylcrotonic acid = trans-2-methyl-2-butenoic acid = tiglinic acid, Tiglic acid, (Z)-isomer, Tiglic acid, (e)-isomer, tiglic acid |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(C)C(=O)O |
| Compound Name | 2,3-Dimethylacrylic acid, (E)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.0184253999999997 |
| Inchi | InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ |
| Smiles | C/C=C(\C)/C(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methyl-branched fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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FOUND_INto/from Liriope Spicata (Plant) Rel Props:Reference: - 156. Outgoing r'ship
FOUND_INto/from Lithospermum Canescens (Plant) Rel Props:Reference: - 157. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 158. Outgoing r'ship
FOUND_INto/from Lithospermum Officinale (Plant) Rel Props:Reference: - 159. Outgoing r'ship
FOUND_INto/from Lithospermum Ruderale (Plant) Rel Props:Reference: - 160. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Reference: - 161. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 162. Outgoing r'ship
FOUND_INto/from Lycium Cestroides (Plant) Rel Props:Reference: - 163. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 164. Outgoing r'ship
FOUND_INto/from Lycium Europaeum (Plant) Rel Props:Reference: - 165. Outgoing r'ship
FOUND_INto/from Lycium Ruthenicum (Plant) Rel Props:Reference: - 166. Outgoing r'ship
FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Reference: - 167. Outgoing r'ship
FOUND_INto/from Mammea Africana (Plant) Rel Props:Reference: - 168. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Reference: - 169. Outgoing r'ship
FOUND_INto/from Metzgeria Pubescens (Plant) Rel Props:Reference: - 170. Outgoing r'ship
FOUND_INto/from Micromelum Pubescens (Plant) Rel Props:Reference: - 171. Outgoing r'ship
FOUND_INto/from Morinda Pubescens (Plant) Rel Props:Reference: - 172. Outgoing r'ship
FOUND_INto/from Moullava Spicata (Plant) Rel Props:Reference: - 173. Outgoing r'ship
FOUND_INto/from Mussaenda Pubescens (Plant) Rel Props:Reference: - 174. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Reference: - 175. Outgoing r'ship
FOUND_INto/from Nymphaea Pubescens (Plant) Rel Props:Reference: - 176. Outgoing r'ship
FOUND_INto/from Otholobium Pubescens (Plant) Rel Props:Reference: - 177. Outgoing r'ship
FOUND_INto/from Peltogyne Pubescens (Plant) Rel Props:Reference: - 178. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Reference: - 179. Outgoing r'ship
FOUND_INto/from Physalis Pubescens (Plant) Rel Props:Reference: - 180. Outgoing r'ship
FOUND_INto/from Pogostemon Pubescens (Plant) Rel Props:Reference: - 181. Outgoing r'ship
FOUND_INto/from Polemonium Caeruleum (Plant) Rel Props:Reference:ISBN:9788185042114 - 182. Outgoing r'ship
FOUND_INto/from Polygonum Chinense (Plant) Rel Props:Reference: - 183. Outgoing r'ship
FOUND_INto/from Prosopis Africana (Plant) Rel Props:Reference: - 184. Outgoing r'ship
FOUND_INto/from Prunus Africana (Plant) Rel Props:Reference: - 185. Outgoing r'ship
FOUND_INto/from Quassia Africana (Plant) Rel Props:Reference: - 186. Outgoing r'ship
FOUND_INto/from Ribes Fasciculatum (Plant) Rel Props:Reference: - 187. Outgoing r'ship
FOUND_INto/from Schenkia Spicata (Plant) Rel Props:Reference: - 188. Outgoing r'ship
FOUND_INto/from Siegesbeckia Orientalis (Plant) Rel Props:Reference: - 189. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Reference: - 190. Outgoing r'ship
FOUND_INto/from Solanum Ferox (Plant) Rel Props:Reference: - 191. Outgoing r'ship
FOUND_INto/from Solanum Pubescens (Plant) Rel Props:Reference: - 192. Outgoing r'ship
FOUND_INto/from Sterculia Guttata (Plant) Rel Props:Reference: - 193. Outgoing r'ship
FOUND_INto/from Swertia Pubescens (Plant) Rel Props:Reference: - 194. Outgoing r'ship
FOUND_INto/from Symplocos Spicata (Plant) Rel Props:Reference: - 195. Outgoing r'ship
FOUND_INto/from Syringa Pubescens (Plant) Rel Props:Reference: - 196. Outgoing r'ship
FOUND_INto/from Thesium Chinense (Plant) Rel Props:Reference: - 197. Outgoing r'ship
FOUND_INto/from Thymbra Spicata (Plant) Rel Props:Reference: - 198. Outgoing r'ship
FOUND_INto/from Uncaria Africana (Plant) Rel Props:Reference: - 199. Outgoing r'ship
FOUND_INto/from Vasconcellea Pubescens (Plant) Rel Props:Reference: - 200. Outgoing r'ship
FOUND_INto/from Verbascum Chinense (Plant) Rel Props:Reference: - 201. Outgoing r'ship
FOUND_INto/from Vernonia Chinense (Plant) Rel Props:Reference: - 202. Outgoing r'ship
FOUND_INto/from Wagatea Spicata (Plant) Rel Props:Reference: