1-Octen-3-ol, 3,7-dimethyl-, 3-acetate
PubChem CID: 109318
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| Compound Synonyms | 3,7-Dimethyloct-1-en-3-yl acetate, 68345-17-5, 1-Octen-3-ol, 3,7-dimethyl-, acetate, 1-Octen-3-ol, 3,7-dimethyl-, 3-acetate, EINECS 269-847-3, 3,7-Dimethyl-1-octen-3-yl acetate, DTXSID60887339, Dihydrolinalyl acetate, 6,7-Dihydrolinalyl acetate, 6,7-Dihydrolinalool, acetate, SCHEMBL8156416, DTXCID501026640, NS00060069, 269-847-3 |
|---|---|
| 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 | Acyclic monoterpenoids |
| Deep Smiles | C=CCOC=O)C)))CCCCC)C)))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 196.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyloct-1-en-3-yl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMSMQGBPJBKXNU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -3.234 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.623 |
| Synonyms | dihydrolinalyl acetate |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | 1-Octen-3-ol, 3,7-dimethyl-, 3-acetate |
| Prediction Hob Swissadme | 1.0 |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8565971999999995 |
| Inchi | InChI=1S/C12H22O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,10H,1,7-9H2,2-5H3 |
| Smiles | CC(C)CCCC(C)(C=C)OC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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