7-Octen-4-OL
PubChem CID: 40923
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 7-OCTEN-4-OL, oct-7-en-4-ol, 53907-72-5, DTXSID40968695, 1-Octene-5-ol, SCHEMBL2474318, DTXCID901396265, AKOS011019332, AS-56355, DB-312272, D93149 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCC=C))))O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 7-octen-4-ol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 7-octen-4-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 7-octen-4-ol can be found in soy bean, which makes 7-octen-4-ol a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 69.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | oct-7-en-4-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJWKMORBWQZWOT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -1.925 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.213 |
| Synonyms | 7-octen-4-ol |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO |
| Compound Name | 7-Octen-4-OL |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 128.21 |
| 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 |
| Esol | -1.766533 |
| Inchi | InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3,8-9H,1,4-7H2,2H3 |
| Smiles | CCCC(CCC=C)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Secondary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Adenosma Indianum (Plant) Rel Props:Reference:https://doi.org/10.1155/2013/545760 - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Conocephalum Conicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698679 - 6. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698679 - 7. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1363 - 8. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958560 - 9. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643897 - 11. Outgoing r'ship
FOUND_INto/from Viola Odorata (Plant) Rel Props:Reference:ISBN:9788172363093