(8E,10E)-heptadeca-8,10-dien-4,6-diyn-1-ol
PubChem CID: 44359770
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| Compound Synonyms | CHEMBL138035 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCC/C=C/C=C/C#CC#CCCCO |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9ES14 |
| Iupac Name | (8E,10E)-heptadeca-8,10-dien-4,6-diyn-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKUCSQMMDJDRPK-XBLVEGMJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.605 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.176 |
| Synonyms | dihydrooenanthetol |
| Esol Class | Moderately soluble |
| Functional Groups | CC#CC#C/C=C/C=C/C, CO |
| Compound Name | (8E,10E)-heptadeca-8,10-dien-4,6-diyn-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 244.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.1472435999999995 |
| Inchi | InChI=1S/C17H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h7-10,18H,2-6,15-17H2,1H3/b8-7+,10-9+ |
| Smiles | CCCCCC/C=C/C=C/C#CC#CCCCO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Opopanax Chironium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279