1,3-Octanediol
PubChem CID: 90927
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| Compound Synonyms | 1,3-Octanediol, octane-1,3-diol, 23433-05-8, (R)-1,3-Octanediol, BRN 2069738, Propane-1,3-diol, 1-pentyl-, DTXSID00865095, 1,3-octane diol, 1,a3-aOctanediol, MFCD01711163, SCHEMBL304078, DTXCID50813546, CHEBI:179848, YAA43305, 1,3-Octanediol, analytical standard, LMFA05000564, AKOS006277652, SB84258, AS-76662, NS00120941, A10789, EN300-118308, Z1198158015, 607-232-7 |
|---|---|
| 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 | CCCCCCCCO)))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of apples. (R)-1,3-Octanediol is found in pomes. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 64.3 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octane-1,3-diol |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O2 |
| Inchi Key | DCTMXCOHGKSXIZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Octane-1,3-diol, octane 1,3-diol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 1,3-Octanediol |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3 |
| Smiles | CCCCCC(CCO)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Reference:ISBN:9788172362461