Butyl crotonate
PubChem CID: 5366039
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| Compound Synonyms | BUTYL CROTONATE, 7299-91-4, 2-Butenoic acid, butyl ester, butyl (E)-but-2-enoate, n-Butyl crotonate, Butyl 2-butenoate, 591-63-9, Crotonic acid, butyl ester, Crotonic acid n-butyl ester, butyl (E)-2-butenoate, trans-Butyl crotonate, Butyl crotonate, trans-, Butyl trans-but-2-enoate, EINECS 230-742-2, K9A7JVP79T, 2-Butenoic acid, butyl ester, (2E)-, (E)-2-Butenoic acid butyl ester, Crotonic acid, butyl ester, (E)-, Crotonic Acid Butyl Ester, UNII-K9A7JVP79T, 2-Butenoic acid, butyl ester, (E)-, DTXSID30920525, Butyl (2E)-2-butenoate #, (E)-Butyl but-2-enoate, DTXSID30864036, MFCD00053794, 2-Butenoic acid, butyl ester (9CI), (E)-Butylbut-2-enoate, Butyl 2-butenoate, (E), SCHEMBL109750, SCHEMBL109751, CHEMBL3273386, DTXCID10812590, DTXCID50909514, (E)-but-2-enoic acid butyl ester, DB-254123, CS-0363135, NS00121770, Q10261807, 230-742-2, 611-806-2 |
|---|---|
| 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=C/C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl (E)-but-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Inchi Key | GWCTUKHUBWMAMI-GQCTYLIASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | butyl (e)-2-butenoate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(=O)OC |
| Compound Name | Butyl crotonate |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| 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/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+ |
| Smiles | CCCCOC(=O)/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 Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025