3-Heptenyl acetate, (3E)-
PubChem CID: 5363206
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| Compound Synonyms | (E)-Hept-3-enyl acetate, 1576-77-8, trans-3-Heptenyl acetate, [(E)-hept-3-enyl] acetate, FEMA No. 3493, 3-Heptenyl acetate, (E)-, 3-Heptenyl acetate, (3E)-, 3-Hepten-1-ol, acetate, (3E)-, 3-Heptenyl acetate, trans-, 3-Hepten-1-ol, acetate, (E)-, (e)-3-heptenyl acetate, R6VN5HBW4C, 3-Hepten-1-ol, acetate, EINECS 216-411-5, UNII-R6VN5HBW4C, 3-Hepten-1-yl acetate, (Z)-Hept-3-enyl acetate, cis-3-Heptenyl acetate, (3E)-hept-3-en-1-yl acetate, 3-Hepten-1-ol, acetate, (Z)-, EINECS 216-412-0, 3-Hepten-1-ol, acetate, (3Z)-, 3-Hepten-1-ol, 1-acetate, (3Z)-, 3-HEPTEN-1-YL ACETATE, (E)-, TRANS-3-HEPTENYL ACETATE [FHFI], Hept-3-en-1-yl acetate, 1576-78-9, 3-Heptenyl acetate, (3E)-3-Heptenyl acetate, Acetate(E)-3-Hepten-1-ol, Acetate(Z)-3-Hepten-1-ol, Acetate(3E)-3-Hepten-1-ol, Acetate(3Z)-3-Hepten-1-ol, SCHEMBL3086446, SCHEMBL3086451, FEMA 3493, 1-Acetate(3E)-3-Hepten-1-ol, 1-Acetate(3Z)-3-Hepten-1-ol, CHEBI:171759, DTXSID301014580, 34942-91-1, NS00012518, Q27287863, 216-411-5 |
|---|---|
| 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 | CCC/C=C/CCOC=O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-hept-3-enyl] acetate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Inchi Key | AAYIYWGTGAUKQY-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | (E)-3-Heptenyl acetate, (E)-Hept-3-enyl acetate, (Z)-Hept-3-enyl acetate, 1-Acetate(3e)-3-hepten-1-ol, 1-Acetate(3Z)-3-hepten-1-ol, 3-Hepten-1-ol, 1-acetate, (3E)-, 3-Hepten-1-ol, acetate, 3-Hepten-1-ol, acetate, (3E)-, 3-Hepten-1-ol, acetate, (E)-, 3-Hepten-1-yl acetate, 3-Heptenyl acetate, (E)-, 3-Heptenyl acetate, trans-, Acetate(3e)-3-hepten-1-ol, Acetate(3Z)-3-hepten-1-ol, Acetate(e)-3-hepten-1-ol, Acetate(Z)-3-hepten-1-ol, cis-3-Heptenyl acetate, FEMA 3493, trans-3-Heptenyl acetate, (e)-3-Heptenyl acetic acid, (e)-Hept-3-enyl acetate, 1-Acetate(3E)-3-hepten-1-ol, Acetate(3E)-3-hepten-1-ol, (3E)-Hept-3-en-1-yl acetic acid, (e)-3-heptenyl acetate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | 3-Heptenyl acetate, (3E)- |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+ |
| Smiles | CCC/C=C/CCOC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682