4-Hepten-2-one
PubChem CID: 5363123
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| Compound Synonyms | 4-Hepten-2-one, (E)-hept-4-en-2-one, 24332-22-7, 36678-43-0, (E)-4-Hepten-2-one, (4E)-hept-4-en-2-one, hept-4-en-2-one, 4-Hepten-2-one, (4E)- (9CI), (4E)-4-Hepten-2-one, 4-Hepten-2-one, (E)-, SCHEMBL839630, SCHEMBL839631, (4E)-4-Hepten-2-one #, CHEBI:87582, VQKIKHHXFHNXJT-SNAWJCMRSA-N, DTXSID001315517, LMFA12000104, EN300-1855706, Q27159750 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Description | Constituent of bananas. (Z)-4-Hepten-2-one is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 92.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-hept-4-en-2-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 1.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C7H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQKIKHHXFHNXJT-SNAWJCMRSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.378 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.193 |
| Synonyms | 7-O-Demethyltetrandrine, Berbaman-7-ol, 6,6',12-trimethoxy-2,2'-dimethyl-, Isofangchinoline, Limacine, Thaligine |
| Compound Name | 4-Hepten-2-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.1942664 |
| Inchi | InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h4-5H,3,6H2,1-2H3/b5-4+ |
| Smiles | CC/C=C/CC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Ketones |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all