Falcarinone
PubChem CID: 5281150
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| Compound Synonyms | Falcarinone, Falcarinon, (9Z)-heptadeca-1,9-dien-4,6-diyn-3-one, CHEBI:4973, C08451, NSC653380, (Z)-1,9-Heptadecadiene-4,6-diyn-3-one, AC1NQY45, CHEMBL1973480, UQEBOJRXTNLPKZ-KHPPLWFESA-N, LMFA12000336, 1,9Z-heptadecadien-4,6-diyn-3-one, NSC-653380, (Z)-Heptadeca-1,9-dien-4,6-diyn-3-one, (Z)-heptadeca-1,9Z-dien-4,6-diyn-3-one, (9z)-heptadeca-1,9-diene-4,6-diyn-3-one, 1,9-Heptadecadiene-4,6-diyn-3-one, (9Z)-, Q27106601 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCC/C=CCC#CC#CC=O)C=C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9Z)-heptadeca-1,9-dien-4,6-diyn-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H22O |
| Inchi Key | UQEBOJRXTNLPKZ-KHPPLWFESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | falcarinone |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, C=CC(=O)C#CC#CC |
| Compound Name | Falcarinone |
| Exact Mass | 242.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 242.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10- |
| Smiles | CCCCCCC/C=C\CC#CC#CC(=O)C=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Conium Maculatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Hedera Helix (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Opopanax Chironium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279