(9E)-heptadeca-1,9-dien-4,6-diyn-3-one
PubChem CID: 6109789
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| Compound Synonyms | (9E)-heptadeca-1,9-dien-4,6-diyn-3-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Description | Isolated from Sium sisarum (skirret). Falcarinone is found in many foods, some of which are parsley, green vegetables, caraway, and coffee and coffee products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9E)-heptadeca-1,9-dien-4,6-diyn-3-one |
| Nih Violation | True |
| Class | Organooxygen compounds |
| Xlogp | 6.0 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbonyl compounds |
| Molecular Formula | C17H22O |
| Inchi Key | UQEBOJRXTNLPKZ-ZHACJKMWSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | Dehydrofalcarinone, Falcarinone, Gnetuhainin m |
| Compound Name | (9E)-heptadeca-1,9-dien-4,6-diyn-3-one |
| Kingdom | Organic compounds |
| Exact Mass | 242.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 242.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 242.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| 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 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Enones |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all