Hexyl 2-methyl-3-pentenoate
PubChem CID: 6366072
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| Compound Synonyms | Hexyl 2-methyl-3-pentenoate, 58625-95-9, hexyl (E)-2-methylpent-3-enoate, HEXYL2-METHYL-3&4-PENTENOATE, Hexyl 2-methylpent-3-en-1-oate, EINECS 287-432-5, 6ZQ9AGD3IS, Hexyl 2-methyl-3-pentenoate, (3E)-, 3-Pentenoic acid, 2-methyl-, hexyl ester, (E)-, FEMA No. 3693, Hexyl (E)-2-methyl-3-pentenoate, UNII-6ZQ9AGD3IS, 2-METHYL-3-PENTENOIC ACID HEXYL ESTER, SCHEMBL3506569, BSKRYZBCMPUFRS-WEVVVXLNSA-N, CHEBI:171830, (E)-hexyl 2-methylpent-3-enoate, DTXSID101301436, (3E)-hexyl 2-methyl-3-pentenoate, Hexyl (3E)-2-methyl-3-pentenoate, HEXYL-2-METHYL-3-PENTENOATE, AKOS006294203, HEXYL 2-METHYL-3-PENTENOATE, (E)-, HEXYL 2-METHYL-3-PENTENOATE, TRANS-, FEMA NO. 3693, (3E)-PENTENOATE-, (+/-)-HEXYL (E)-2-METHYL-3-PENTENOATE, HEXYL (E)-2-METHYL-3-PENTENOATE, (+/-)-, Q27265784, 3-PENTENOIC ACID, 2-METHYL-, HEXYL ESTER, (3E)- |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCOC=O)C/C=C/C)))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 173.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexyl (E)-2-methylpent-3-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Inchi Key | BSKRYZBCMPUFRS-WEVVVXLNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | hexyl 2-methyl-3-pentenoate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | Hexyl 2-methyl-3-pentenoate |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5+ |
| Smiles | CCCCCCOC(=O)C(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 Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383