3-Methylhexan-2-ol
PubChem CID: 16835
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| Compound Synonyms | 3-Methylhexan-2-ol, 3-METHYL-2-HEXANOL, 2313-65-7, 2-Hexanol, 3-methyl-, EINECS 219-009-8, DTXSID60945807, NSC 93810, 3-methyl-hexan-2-ol, NSC93810, SCHEMBL425153, CHEBI:179174, DTXCID501374110, LMFA05000465, NSC-93810, AKOS011018917, NS00048015, EN300-154853, 219-009-8 |
|---|---|
| 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 | CCCCCO)C))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 52.3 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylhexan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16O |
| Inchi Key | IRLSKJITMWPWNY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-hexanol,3-methyl- |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 3-Methylhexan-2-ol |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H16O/c1-4-5-6(2)7(3)8/h6-8H,4-5H2,1-3H3 |
| Smiles | CCCC(C)C(C)O |
| 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 Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.890081