Vinyl crotonate
PubChem CID: 5365800
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| Compound Synonyms | Vinyl crotonate, 14861-06-4, Vinyl 2-butenoate, Crotonic acid vinyl ester, 2-BUTENOIC ACID, ETHENYL ESTER, Crotonic acid, vinyl ester, ethenyl (E)-but-2-enoate, 3234-54-6, Vinyl But-2-enoate, Vinylester kyseliny krotonove, trans-Vinyl crotonate, UNII-SMC9A01NVS, SMC9A01NVS, NSC 5215, EINECS 238-930-6, BRN 1743151, 2-Butenoic acid, ethenyl ester, (2E)-, AI3-25333, Crotonic acid, vinyl ester, (E)-, EINECS 221-783-7, (E)-vinyl but-2-enoate, NSC-5215, But-2-enoic acid vinyl ester, ethenyl (2E)-but-2-enoate, Vinylester kyseliny krotonove [Czech], vinylcrotonate, MFCD00009288, (E)-vinylbut-2-enoate, SCHEMBL5529, Ethenyl (2E)-2-butenoate, Vinyl (2E)-2-butenoate #, trans-crotonic acid vinyl ester, IYNRVIKPUTZSOR-HWKANZROSA-, DTXSID80864546, (E)-2-butenoic acid ethenyl ester, AKOS015889758, CROTONIC ACID VINYL ESTER [MI], Vinyl Crotonate (stabilized with MEHQ), NCGC00166251-01, BS-21499, A808790, SR-01000944897, SR-01000944897-1, Q27289284, InChI=1/C6H8O2/c1-3-5-6(7)8-4-2/h3-5H,2H2,1H3/b5-3+, 221-783-7, 238-930-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C=COC=O)/C=C/C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethenyl (E)-but-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O2 |
| Inchi Key | IYNRVIKPUTZSOR-HWKANZROSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | vinyl crotonate |
| Esol Class | Very soluble |
| Functional Groups | C=COC(=O)/C=C/C |
| Compound Name | Vinyl crotonate |
| Exact Mass | 112.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 112.13 |
| 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/C6H8O2/c1-3-5-6(7)8-4-2/h3-5H,2H2,1H3/b5-3+ |
| Smiles | C/C=C/C(=O)OC=C |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152