5-Methyl-3-hexen-2-one
PubChem CID: 5363140
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| Compound Synonyms | 5-METHYL-3-HEXEN-2-ONE, 5166-53-0, (E)-5-methylhex-3-en-2-one, 3-Hexen-2-one, 5-methyl-, 2-Oxo-5-methylhex-3-ene, filbert hexenone, 5-Methyl-3E-hexen-2-one, FEMA No. 3409, 1821-29-0, BRN 1720101, (3E)-5-methylhex-3-en-2-one, 8L0NZD2EIQ, EINECS 225-950-5, isobutylidene acetone, (E)-5-Methyl-3-hexen-2-one, AI3-22171, UNII-8L0NZD2EIQ, 3-Hexen-2-one, 5-Me, 3-Hexen-2-one, 5-methyl-, (E)-, 5-methyl-hex-3-en-2-one, (3E)-5-Methyl-3-hexen-2-one, 3-01-00-03005 (Beilstein Handbook Reference), METHYL-3-HEXEN-2-ONE, 5-, 3-Hexen-2-one, 5-methyl-, (3E)-, 5-METHYL-3-HEXEN-2-ONE [FHFI], MFCD00012166, DTXSID1063726, (3Z)-5-methylhex-3-en-2-one, 5Methylhex3en2one, 2Oxo5methylhex3ene, 3Hexen2one, 5methyl, SCHEMBL320739, DTXCID1041051, CHEBI:195655, 5-Methyl-3-hexen-2-one (contains 5-Methyl-4-hexen-2-one), DTXSID601310541, 3-Hexen-2-one, 5-methyl-, trans, BBL027791, LMFA12000010, STL372951, AKOS009158783, VS-08592, CS-0199438, D91593, 5-Methyl-3-hexen-2-one, technical grade, 75%, 5-METHYL-3-HEXEN-2-ONE (ISOMERS MIXTURE), Q27270690, 225-950-5 |
|---|---|
| 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)C))))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-5-methylhex-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O |
| Inchi Key | IYMKNYVCXUEFJE-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (e)-5-methyl-3-hexen-2-one |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(C)=O |
| Compound Name | 5-Methyl-3-hexen-2-one |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+ |
| Smiles | CC(C)/C=C/C(=O)C |
| 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 Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383