6-Methyl-3,5-heptadien-2-one
PubChem CID: 5370101
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| Compound Synonyms | 6-METHYL-3,5-HEPTADIEN-2-ONE, 1604-28-0, 6-Methylhepta-3,5-dien-2-one, (3E)-6-methylhepta-3,5-dien-2-one, 16647-04-4, Methylheptadienone, 3,5-Heptadien-2-one, 6-methyl-, METHYL HEPTADIENONE, (E)-6-Methyl-3,5-heptadien-2-one, 2-methyl-2,4-heptadien-6-one, 3,5-Heptadien-2-one, 6-methyl-, (E)-, (E)-6-methylhepta-3,5-dien-2-one, 6-Methyl-trans-3,5-heptadien-2-one, FEMA No. 3363, 6-Methylhepta-3,5-diene-2-one, P7CMP2E76C, (E) 6-Methyl 3,5-heptadiene-2-one, 6-Methyl-3,5-heptadien-2-one [FHFI], 2-Methylhepta-2,4-dien-6-one, 6-Methyl-3E,5-heptadien-2-one, 3,5-Heptadien-2-one, 6-methyl-, (3E)-, EINECS 216-507-7, AI3-25071, 6-Methyl-3,5-heptadiene-2-one, (3E)-6-Methyl-3,5-heptadien-2-one, 6-Methyl-3,5-heptadienone-2, UNII-P7CMP2E76C, 6-Methyl-hepta-3,5-diene-2-one, 6-methyl-(E)-3,5-heptadien-2-one, MFCD00043647, SCHEMBL873402, (E)-6-Methyl-3,5-heptadienone, CHEBI:195676, LMFA12000038, AKOS006228383, CS-W013522, AS-40180, LS-13453, 6-Methyl-3,5-heptadien-2-one, AldrichCPR, EN300-7398122, 865-146-7 |
|---|---|
| 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/C=O)C)))))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-6-methylhepta-3,5-dien-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSKXSFZGARKWOW-GQCTYLIASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.375 |
| Logs | -1.72 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.959 |
| Synonyms | (e)-6-methyl-3,5-heptadien-2-one, 6-methyl-3,5-heptadien-2-one, 6-methyl-3,5-heptadien-2-one *, 6-methyl-3,5-heptadien-2-one c, 6-methyl-3,5-heptadiene-2-one, 6-methylhepta-3,5-dien-2-one, 86- methyl-3,5-heptadien-2-one |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)/C=C/C=C(C)C |
| Compound Name | 6-Methyl-3,5-heptadien-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 124.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 124.18 |
| 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 |
| Esol | -1.7631345999999999 |
| Inchi | InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+ |
| Smiles | CC(=C/C=C/C(=O)C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
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