4-Methyl-4-hepten-3-one
PubChem CID: 5362893
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| Compound Synonyms | 4-METHYL-4-HEPTEN-3-ONE, 4-Methyl-4E-hepten-3-one, (E)-4-methylhept-4-en-3-one, 22319-31-9, 4-Hepten-3-one, 4-methyl-, SCHEMBL5027289, BDBHRHLQMIKKIB-VOTSOKGWSA-N, CHEBI:195686, DTXSID001009378, LMFA12000095, (4E)-4-Methyl-4-hepten-3-one # |
|---|---|
| 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 | CC/C=C/C=O)CC)))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-methylhept-4-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O |
| Inchi Key | BDBHRHLQMIKKIB-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4-methyl-4-hepten-3-one |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(C)C(C)=O |
| Compound Name | 4-Methyl-4-hepten-3-one |
| Exact Mass | 126.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 126.2 |
| 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/C8H14O/c1-4-6-7(3)8(9)5-2/h6H,4-5H2,1-3H3/b7-6+ |
| Smiles | CC/C=C(\C)/C(=O)CC |
| 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 Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.755476