1-Hepten-1-ol, 1-acetate
PubChem CID: 5463146
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| Compound Synonyms | Hept-1-enyl acetate, 1-Acetoxy-1-heptene, 1-Heptenyl acetate, 1-Hepten-1-ol, acetate, (E)-1-Acetoxy-1-heptene, 1-Hepten-1-ol, 1-acetate, [(E)-hept-1-enyl] acetate, EINECS 252-583-8, 35468-97-4, 17574-85-5, DTXSID00865772, 1Acetoxy1heptene, Hept1enyl acetate, 1Hepten1ol, 1acetate, 1-Hepten-1-yl acetate, hept-1-en-1-ol acetate, SCHEMBL1783705, DTXCID20814141, AKOS006328134 |
|---|---|
| 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 | CCCCC/C=C/OC=O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-hept-1-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Inchi Key | JMFFUDMJDZXYCT-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | hept-1-en-1-ol-acetate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/OC(C)=O |
| Compound Name | 1-Hepten-1-ol, 1-acetate |
| 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/c1-3-4-5-6-7-8-11-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+ |
| Smiles | CCCCC/C=C/OC(=O)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 Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090404