3-Hepten-2-one
PubChem CID: 5364578
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| Compound Synonyms | 3-HEPTEN-2-ONE, 1119-44-4, (E)-hept-3-en-2-one, (E)-3-Hepten-2-one, Butylideneacetone, Methyl pentenyl ketone, 5609-09-6, (3E)-3-Hepten-2-one, (3E)-Hept-3-en-2-one, 3-Hepten-2-one, (E)-, Trans-3-hepten-2-one, TK02T5FJDO, FEMA No. 3400, 3-Hepten-2-one, (3E)-, UNII-TK02T5FJDO, AI3-22032, FEMA 3400, JHHZQADGLDKIPM-AATRIKPKSA-, 3-HEPTEN-2-ONE [FHFI], EINECS 214-278-8, DTXSID7061510, trans-hept-3-en-2-one, SCHEMBL380479, SCHEMBL872905, 3-Hepten-2-one, AldrichCPR, DTXCID1033246, CHEBI:169242, LMFA12000103, MFCD00015564, AKOS037644171, AS-48037, CS-0152429, H0838, F17581, EN300-6526683, Q27289996, 214-278-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCC/C=C/C=O)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 92.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-hept-3-en-2-one |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Superclass | Organooxygen compounds |
| Subclass | Alpha,beta-unsaturated carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O |
| Inchi Key | JHHZQADGLDKIPM-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (3E)-3-Hepten-2-one, (e)-3-Hepten-2-one, (e)-Hept-3-en-2-one, 3-Hepten-2-one, (E)-, Butylideneacetone, FEMA 3400, Hept-3-en-2-one, Methyl pentenyl ketone, 3-Hepten-2-one, trans-isomer, trans-3-Hepten-2-one, (3e)-3-hepten-2-one, 3-hepten-2-one |
| Substituent Name | Enone, Acryloyl-group, Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(C)=O |
| Compound Name | 3-Hepten-2-one |
| Kingdom | Organic compounds |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+ |
| Smiles | CCC/C=C/C(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468 - 2. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9701001