Ethyl 3,3-dimethylacrylate
PubChem CID: 12516
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| Compound Synonyms | Ethyl 3,3-dimethylacrylate, 638-10-8, Ethyl 3-methylbut-2-enoate, Ethyl 3-methylcrotonate, Ethyl 3-methyl-2-butenoate, Ethyl senecioate, Ethyl isobutenoate, 2-Butenoic acid, 3-methyl-, ethyl ester, 3,3-Dimethylacrylic acid ethyl ester, Ethyl isopropylideneacetate, 3-Methyl-2-butenoic Acid Ethyl Ester, Ethyl dimethylacrylate, CROTONIC ACID, 3-METHYL-, ETHYL ESTER, EINECS 211-319-1, NSC 61853, NSC 99208, BRN 1744854, UNII-2Z69LO3855, AI3-32913, NSC-61853, NSC-99208, Ethyl .beta.,.beta.-dimethylacrylate, 2Z69LO3855, DTXSID0060931, UTXVCHVLDOLVPC-UHFFFAOYSA-, SENECIOIC ACID, ETHYL ESTER, 4-02-00-01556 (Beilstein Handbook Reference), 3-Methyl-2-butenoic acid, ethyl ester, 3-methyl-but-2-enoic acid ethyl ester, Ethyl-Beta,Beta-Dimethyl Acrylate, Ethyl beta-methylcrotonate, Ethyl isopropylidene acetate, Ethyl beta,beta-dimethylacrylate, 4-Bromophenylhydrazine Monohydrochloride, p-Bromophenylhydrazine Monohydrochloride, (4-Bromophenyl)hydrazine Monohydrochloride, (p-Bromophenyl)hydrazine Monohydrochloride, MFCD00009187, Ethyl 3methylcrotonate, Ethyl 3methyl2butenoate, Ethyl betamethylcrotonate, Ethyl3-methylbut-2-enoate, NCIOpen2_002201, Ethyl .beta.-methylcrotonate, SCHEMBL101514, Ethyl beta,betadimethylacrylate, dimethylacrylic acid ethyl ester, DTXCID5044104, 3-Methylcrotonic Acid Ethyl Ester, Ethyl 3,3-dimethylacrylate, 98%, NSC61853, NSC99208, 3,3Dimethylacrylic acid ethyl ester, Crotonic acid, 3methyl, ethyl ester, 2Butenoic acid, 3methyl, ethyl ester, AKOS015841067, FE32959, AS-18468, CS-0015966, M1441, NS00022606, EN300-85518, O11780, Q27255837, F8884-7003, 211-319-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)C=CC)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTXVCHVLDOLVPC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.758 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.229 |
| Synonyms | ethyl 3-methyl-2-butenoate, ethyl 3-methylbut-2-enoate |
| Esol Class | Very soluble |
| Functional Groups | COC(=O)C=C(C)C |
| Compound Name | Ethyl 3,3-dimethylacrylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.169 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6525602 |
| Inchi | InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3 |
| Smiles | CCOC(=O)C=C(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933