2,6-Dimethyl-5-hepten-1-ol
PubChem CID: 240230
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| Compound Synonyms | 2,6-Dimethyl-5-hepten-1-ol, 4234-93-9, 2,6-dimethylhept-5-en-1-ol, Melonol, 5-Hepten-1-ol, 2,6-dimethyl-, Fema No. 4789, 2,6-Dimethyl-5-heptenol, 5AJ2S4WYF5, NSC-46306, UNII-5AJ2S4WYF5, (+/-)-2,6-Dimethyl-5-heptenol, 2,6-Dimethyl-5-heptenol, (+/-)-, CHEBI:87594, DTXSID90286518, NSC46306, 5-Hepten-1-ol,6-dimethyl-, SCHEMBL811437, DTXCID50237667, 2,6-Dimethyl-5-hepten-1-ol #, LMFA05000120, AKOS015901982, 2,6-dimethyl-5-hepten-1-ol, Melonol, NS00057972, Q27159759, 860-441-7 |
|---|---|
| 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 | OCCCCC=CC)C)))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethylhept-5-en-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFZFXUZFKAOTRR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,6-dimethyl-5-hepten-1-ol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | 2,6-Dimethyl-5-hepten-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 142.24 |
| 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 | -2.1274004 |
| Inchi | InChI=1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h5,9-10H,4,6-7H2,1-3H3 |
| Smiles | CC(CCC=C(C)C)CO |
| 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 Citrus Medica (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all