3,4-Dimethyl-3,4-hexanediol
PubChem CID: 223377
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| Compound Synonyms | 1185-02-0, 3,4-Dimethyl-3,4-hexanediol, 3,4-dimethylhexane-3,4-diol, 3,4-Hexanediol, 3,4-dimethyl-, 3,4-Hexanediol,3,4-dimethyl-, NSC10993, 3, 3,4-dimethyl-, SCHEMBL2821815, DTXSID70278996, 3,4-Dimethyl-3,4-hexanediol #, NSC-10993, AS-80048, DS-013929, F87005 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids, Fatty alcohols |
| Deep Smiles | CCCCCC))O)C))O)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.8 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dimethylhexane-3,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O2 |
| Inchi Key | RJOVKNVJGPMWDT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3,4-dimethyl-hexan-3,4-diol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 3,4-Dimethyl-3,4-hexanediol |
| Exact Mass | 146.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 146.23 |
| 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/C8H18O2/c1-5-7(3,9)8(4,10)6-2/h9-10H,5-6H2,1-4H3 |
| Smiles | CCC(C)(C(C)(CC)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279