2,2-Dimethyl-1-hexanol
PubChem CID: 16912
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| Compound Synonyms | 2,2-Dimethyl-1-hexanol, 2370-13-0, 2,2-dimethylhexan-1-ol, 1-HEXANOL, 2,2-DIMETHYL-, tert-Octanol, tert-Octyl alcohol, 2,2-Dimethylhexanol, 2,2-dimethyl-hexan-1-ol, BRN 1732737, Neooctanol, AI3-38566, 2,2-dimethyl hexanol, 3-01-00-01737 (Beilstein Handbook Reference), SCHEMBL887744, DTXSID50178364, CAA37013, AKOS006274064, AS-58079, CS-0354548, A12319, EN300-1218202, F2147-6050 |
|---|---|
| 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)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 67.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethylhexan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O |
| Inchi Key | GSSDZVRLQDXOPL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,2-dimethychexanol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 2,2-Dimethyl-1-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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H18O/c1-4-5-6-8(2,3)7-9/h9H,4-7H2,1-3H3 |
| Smiles | CCCCC(C)(C)CO |
| 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 Ziziphora Clinopodioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697934