1-Hepten-3-one
PubChem CID: 520420
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| Compound Synonyms | 1-Hepten-3-one, hept-1-en-3-one, 2918-13-0, 1-heptene-3-one, n-butylacrolein, vinyl butyl ketone, CHEBI:87567, DTXSID50183438, SCHEMBL182308, DTXCID60105929, LMFA12000098, AKOS006271816, NS00124249, EN300-1700009, Q25384949 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Description | Flavouring compound [Flavornet] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hept-1-en-3-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C7H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYLCUJRJCUXQBQ-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 1-Hepten-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | 0.0 |
| Esol | -1.4747663999999998 |
| Inchi | InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3 |
| Smiles | CCCCC(=O)C=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all