Methyl 3-methyl-2-butenoate
PubChem CID: 13546
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| Compound Synonyms | 924-50-5, Methyl 3-methyl-2-butenoate, Methyl 3,3-dimethylacrylate, methyl 3-methylbut-2-enoate, METHYL-3,3-DIMETHYLACRYLATE, 2-Butenoic acid, 3-methyl-, methyl ester, Methyl senecioate, 3,3-Dimethylacrylic Acid Methyl Ester, 3-Methyl-but-2-enoic acid methyl ester, Methyl 3-methylcrotonate, Crotonic acid, 3-methyl-, methyl ester, EINECS 213-107-4, Methyl 3,3-dimethacrylate, Methyl .beta.-methylcrotonate, DTXSID1061283, EC 213-107-4, 3-Methylcrotonic acid methyl ester, 3-Methyl-2-butenoic acid, methyl ester, methyl-3,3-dimethyl acrylate, methylsenecioate, MFCD00043940, Methyl beta-methylcrotonate, methyl,3,3-dimethylacrylate, 6YS6J4URT3, Senecioic acid, methyl ester, ghl.PD_Mitscher_leg0.193, SCHEMBL273328, CHEMBL299017, DTXCID2048795, Methyl 3-methylbut-2-enoate #, BCP10333, Methyl 3-methyl-2-butenoate, 97%, 3-methylbut-2-enoic acid methyl ester, AKOS015851424, 3-Methyl-2-butenoic acid methyl ester, CS-W013641, AS-14299, DB-057304, M2052, NS00009235, EN300-73098, F11280, 213-107-4 |
|---|---|
| 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 | COC=O)C=CC)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Inchi Key | FZIBCCGGICGWBP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | methyl 3-methyl-2-butenoate, methyl-3-methyl-2-butenoate |
| Esol Class | Very soluble |
| Functional Groups | COC(=O)C=C(C)C |
| Compound Name | Methyl 3-methyl-2-butenoate |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| 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 |
| Inchi | InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3 |
| Smiles | CC(=CC(=O)OC)C |
| 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 Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846 - 2. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 3. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699077 - 4. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419 - 5. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933