1,8-Octanediol
PubChem CID: 69420
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| Compound Synonyms | 1,8-Octanediol, 629-41-4, Octane-1,8-diol, Octamethylene glycol, Octanediol, 1,8-Dihydroxyoctane, MFCD00002989, Octan-1,8-diol, UNII-806K32R50Z, ORISTAR OTD, EINECS 211-090-8, NSC-81228, .OMEGA.-OCTANEDIOL, 806K32R50Z, DTXSID2022416, CHEBI:44630, 1,8-OCTAMETHYLENE GLYCOL, .ALPHA.,.OMEGA.-OCTANEDIOL, NSC 81228, 1,8-Octandiol, OMEGA-OCTANEDIOL, OCTANEDIOL [INCI], 1,8-Octanediol, 98%, SCHEMBL22427, ALPHA,OMEGA-OCTANEDIOL, BIDD:ER0591, DTXCID702416, BDBM22602, CHEBI:37872, BCP26060, NSC81228, AC-662, CCG-40427, LMFA05000683, AKOS015856564, Octane-1,8-diol, 1,8-Dihydroxyoctane, CS-W018224, FO30317, AS-12687, ODI, SY006277, NS00035225, O0024, EN300-85286, O12036, Q3348792, 31762-64-8 |
|---|---|
| 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 | OCCCCCCCCO |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 47.2 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octane-1,8-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEIJHBUUFURJLI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -5.323 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.349 |
| Synonyms | 1,8-octanediol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 1,8-Octanediol |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.147726 |
| Inchi | InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2 |
| Smiles | C(CCCCO)CCCO |
| Nring | 1.0 |
| 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 Hypericum Japonicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.728082 - 2. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all