Butyl(Z)-2-methylbut-2-enoate
PubChem CID: 5364789
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| Compound Synonyms | n-Butyl angelate, 2-Butenoic acid, 2-methyl-, butyl ester, (Z)-, Butyl angelate, Angelic acid n-butyl ester, LD3H7EW728, N-BUTYLANGELATE, Butyl(Z)-2-methylbut-2-enoate, EINECS 232-084-1, Butyl 2-methylcrotonate (Z)-, ANGELIC ACID, BUTYL ESTER, 2-Butenoic acid, 2-methyl-, butyl ester, (2Z)-, 7785-64-0, UNII-LD3H7EW728, SCHEMBL873334, 2- (butyl (Z)-2-methylbut-2-enoate), Q67879747, 232-084-1 |
|---|---|
| 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 | CCCCOC=O)/C=CC))/C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Inchi Key | RBGFLIOXJWFKKX-YVMONPNESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | butyl angelate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC |
| Compound Name | Butyl(Z)-2-methylbut-2-enoate |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5- |
| Smiles | CCCCOC(=O)/C(=C\C)/C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:ISBN:9788172362089