3-Methyl crotonic acid
PubChem CID: 10931
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| Compound Synonyms | 3,3-Dimethylacrylic acid, 3-methylbut-2-enoic acid, 541-47-9, Senecioic acid, 3-Methylcrotonic acid, 2-Butenoic acid, 3-methyl-, 3-METHYL-2-BUTENOIC ACID, SENECIC ACID, beta,beta-Dimethylacrylic acid, Crotonic acid, 3-methyl-, 3-methyl crotonic acid, beta,beta-Dimethacrylic acid, beta-Methylcrotonic acid, FEMA No. 3187, NSC 2549, Kyselina 3-methyl-2-butenova, beta,beta-dimethyl acrylic acid, UNII-EKV8I38F9I, methylcrotonic acid, 3-methyl-but-2-enoic acid, EINECS 208-782-7, EKV8I38F9I, MFCD00004366, BRN 1720305, CHEBI:37127, AI3-23985, NSC-2549, NSC-97179, .beta.-Methylcrotonic acid, 3,3-DIMETHYACRYLIC ACID, DTXSID2047145, NSC2549, .beta.,.beta.-Dimethacrylic acid, EC 208-782-7, .beta.,.beta.-Dimethylacrylic acid, 4-02-00-01555 (Beilstein Handbook Reference), LMFA01020097, 3-Methyl-2-butenoate, WLN: QV1UY1&1, 3,3-Dimethyl acrylic acid, Kyselina 3-methyl-2-butenova [Czech], senecate, Senecioate, b-Methylcrotonate, 3-Methylcrotonate, 3-methyl-crotonate, beta-methylcrotonate, dimethylacrylic acid, b,b-Dimethylacrylate, b-Methylcrotonic acid, 3,3-Dimethylacrylate, 3-methyl-Crotonic acid, beta,beta-dimethacrylate, b,b-Dimethylacrylic acid, 3-methylbut-2-enoicacid, beta,beta-dimethylacrylate, beta-Methylcrotonic acid, , bmse000581, (CH3)2C=CHCOOH, ?,?-DIMETHACRYLATE, SCHEMBL58395, 3-Methylbut-2-enoic acid #, CHEMBL115725, F3308-0464, DTXCID0027145, SCHEMBL15940318, 38880_FLUKA, 3,3-Dimethylacrylic acid, 97%, BCP25289, NSC97179, STR03265, Tox21_302475, s6247, AKOS002251011, 3-METHYL CROTONIC ACID [FHFI], CS-W011327, HY-W010611, NCGC00256890-01, CAS-541-47-9, DB-021811, M0543, NS00007845, EN300-20709, D78089, AE-848/32066036, Q27117043, Z104480144, InChI=1/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7, 208-782-7 |
|---|---|
| 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 | CC=CC=O)O)))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient Senecioic acid appears in the urine of patients with 3-Methylcrotonic aciduria, which is a disorder characterised by urine that contains increased amounts of 3-methylcrotonic acid (Senecioic acid). It is caused by defects in a biotin-dependent reaction that forms 3-methylglutaconic acid. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q8TDS4 |
| Iupac Name | 3-methylbut-2-enoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| 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 | YYPNJNDODFVZLE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -0.12 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.212 |
| Synonyms | (CH3)2C=CHCOOH, &beta, -methylcrotonic acid, &beta, ,&beta, -dimethacrylic acid, &beta, ,&beta, -dimethylacrylic acid, 2-Butenoic acid, 3-methyl-, 3-Methyl-2-butenoate, 3-methyl-buten-2-oic-acid, 3-methyl-crotonate, 3-methyl-Crotonic acid, 3-methylbut-2-enoate, 3-methylbut-2-enoic acid, 3-Methylcrotonate, 3-Methylcrotonic acid, 3-Methylcrotonic acid, 8CI, 3,3-Dimethylacrylate, 3,3-Dimethylacrylic acid, B-methylcrotonate, B-methylcrotonic acid, b,b-Dimethacrylate, b,b-Dimethacrylic acid, B,b-dimethylacrylate, B,b-dimethylacrylic acid, Beta-methylcrotonate, Beta-methylcrotonic acid, Beta-methylcrotonic acid, , Beta,beta-dimethacrylate, Beta,beta-dimethacrylic acid, Beta,beta-dimethyl acrylic acid, Beta,beta-dimethylacrylate, Beta,beta-dimethylacrylic acid, Crotonic acid, 3-methyl-, FEMA 3187, Isopropylideneacetic acid, Senecate, Senecic acid, Senecioate, Senecioic acid, β-methylcrotonate, β-methylcrotonic acid, β,β-dimethacrylate, β,β-dimethacrylic acid, β,β-dimethylacrylate, β,β-dimethylacrylic acid, 3-Methyl-2-butenoic acid, beta,beta-Dimethacrylic acid, beta,beta-Dimethylacrylic acid, beta-Methylcrotonic acid, SENECIC ACID, beta,beta-Dimethacrylate, Β,β-dimethacrylate, Β,β-dimethacrylic acid, b,b-Dimethylacrylate, b,b-Dimethylacrylic acid, beta,beta-Dimethylacrylate, Β,β-dimethylacrylate, Β,β-dimethylacrylic acid, b-Methylcrotonate, b-Methylcrotonic acid, beta-Methylcrotonate, Β-methylcrotonate, Β-methylcrotonic acid, SENECate, 3-Methyl-crotonate, 3-Methyl-crotonic acid, 3-Methylbut-2-enoate, 3-Methylbut-2-enoic acid, b,b-Dimethyl acrylate, b,b-Dimethyl acrylic acid, beta,beta-Dimethyl acrylate, Β,β-dimethyl acrylate, Β,β-dimethyl acrylic acid, betabeta-dimethylacrylic acid, methyl-crotonic-acid |
| Substituent Name | Methyl-branched fatty acid, Unsaturated fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC(=O)O |
| Compound Name | 3-Methyl crotonic acid |
| 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 | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.1759254 |
| Inchi | InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) |
| Smiles | CC(=CC(=O)O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methyl-branched fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Alkanna Tinctoria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/720485 - 5. Outgoing r'ship
FOUND_INto/from Ferula Moschata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279