3-Methylhexan-1-ol
PubChem CID: 25793
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| Compound Synonyms | 3-METHYL-1-HEXANOL, 13231-81-7, 3-methylhexan-1-ol, 1-Hexanol, 3-methyl-, 3-methylhexanol, DTXSID20927629, MFCD01321178, SCHEMBL497428, DTXCID40980736, AKOS009157982, AS-57350, FM178505, CS-0216041, M1246, EN300-323196, T71716 |
|---|---|
| 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 | Fatty alcohols |
| Deep Smiles | CCCCCCO)))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 43.7 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylhexan-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGZVAQICDGBHMD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-methylhexanol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 3-Methylhexan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 116.2 |
| 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 | -1.7517648 |
| Inchi | InChI=1S/C7H16O/c1-3-4-7(2)5-6-8/h7-8H,3-6H2,1-2H3 |
| Smiles | CCCC(C)CCO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Colocasia Esculenta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700849