Hexane-3,4-diol
PubChem CID: 102504
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| Compound Synonyms | 3,4-Hexanediol, Hexane-3,4-diol, 922-17-8, meso-3,4-Hexanediol, 3,4-dihydroxyhexane, EINECS 213-073-0, DTXSID50919310, Diathylglycol, 3,4-Hexanediol #, SCHEMBL106122, SCHEMBL8988067, DTXCID601348243, NS00041683, EN300-155522, 213-073-0 |
|---|---|
| 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 | Fatty alcohols |
| Deep Smiles | CCCCCC))O))O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 46.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexane-3,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14O2 |
| Inchi Key | POFSNPPXJUQANW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3,4-hexanediol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | Hexane-3,4-diol |
| Exact Mass | 118.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 118.17 |
| 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/C6H14O2/c1-3-5(7)6(8)4-2/h5-8H,3-4H2,1-2H3 |
| Smiles | CCC(C(CC)O)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 Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232609