1,2-Heptanediol
PubChem CID: 77302
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| Compound Synonyms | 1,2-Heptanediol, heptane-1,2-diol, 3710-31-4, 1,2-Dihydroxyheptane, AI3-13217, 1,2-heptane diol, MFCD01861287, SCHEMBL153368, GCXZDAKFJKCPGK-UHFFFAOYSA-, DTXSID50958269, AKOS027321028, SB84082, AS-56767, DA-19837, CS-0205339, H0948, D90979, InChI=1/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3, 855-780-2 |
|---|---|
| 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 | CCCCCCCO))O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 54.9 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptane-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16O2 |
| Inchi Key | GCXZDAKFJKCPGK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | heptane-1-2-diol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 1,2-Heptanediol |
| Exact Mass | 132.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 132.2 |
| 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/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3 |
| Smiles | CCCCCC(CO)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 Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776