3,7-Dimethyloct-2-en-1-ol
PubChem CID: 170398
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| Compound Synonyms | 40607-48-5, 3,7-Dimethyloct-2-en-1-ol, 2-Octen-1-ol, 3,7-dimethyl-, 3,7-Dimethyl-2-octen-1-ol, DTXSID00866002, CID 170398, 3,7-Dimethyl-2-octen-1-ol (cis trans mixture) (>90%), 3,7-Dimethyl-2-octen-1-ol, 2-Octen-1-ol, 3,7-dimethyl-, DTXCID40814345, AKOS028108650, SB84408, DB-356703, NS00058101, 3,7-Dimethyl-2-octen-1-ol 100 microg/mL in Acetonitrile, 254-999-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | OCC=CCCCCC)C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyloct-2-en-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNAWJUOCXKIHHG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.892 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.417 |
| Synonyms | 2-octen-1-ol,3,7-dimethyl- |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | 3,7-Dimethyloct-2-en-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 156.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 156.26 |
| 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 |
| Esol | -2.5893677999999998 |
| Inchi | InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h7,9,11H,4-6,8H2,1-3H3 |
| Smiles | CC(C)CCCC(=CCO)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all