2,3-Dimethyl-3-hexanol
PubChem CID: 107235
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,3-Dimethyl-3-hexanol, 4166-46-5, 2,3-Dimethylhexan-3-ol, 3-Hexanol, 2,3-dimethyl-, EINECS 224-019-0, DTXSID20961886, SCHEMBL3114618, DTXCID601389702, MFCD00046594, AKOS009158399, DB-050790, NS00048428, 224-019-0 |
|---|---|
| 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 | CCCCCC)C))O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethylhexan-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O |
| Inchi Key | CGWJMIUMPDDHQC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-hexanol 2,3-dimethyl- |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 2,3-Dimethyl-3-hexanol |
| Exact Mass | 130.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 130.229 |
| 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 |
| Inchi | InChI=1S/C8H18O/c1-5-6-8(4,9)7(2)3/h7,9H,5-6H2,1-4H3 |
| Smiles | CCCC(C)(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 Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678