6-Methyl-hepta-3,5-diene-2-one
PubChem CID: 12510894
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (3Z)-6-methylhepta-3,5-dien-2-one, 6-Methyl-3,5-heptadienone-2, 6-Methyl-hepta-3,5-diene-2-one, 6-methyl-(E)-3,5-heptadien-2-one, CHEBI:89984, FEMA 3363, KSKXSFZGARKWOW-XQRVVYSFSA-, KSKXSFZGARKWOW-XQRVVYSFSA-N, (Z)-6-Methyl-3,5-heptadien-2-one, Q27162192, InChI=1/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4- |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Flavouring ingredient. Isolated from lavender oil (Lavendula officinalis hybrid). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-6-methylhepta-3,5-dien-2-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 2.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C8H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSKXSFZGARKWOW-XQRVVYSFSA-N |
| Fcsp3 | 0.375 |
| Logs | -1.72 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.959 |
| Synonyms | (3E)-6-Methyl-3,5-heptadien-2-one, 2-methyl-2,4-heptadien-6-one, 2-Methylhepta-2,4-dien-6-one, 3,5-Heptadien-2-one, 6-methyl-, 3,5-Heptadien-2-one, 6-methyl-, (E)-, 6-Methyl-(e)-3,5-heptadien-2-one, 6-Methyl-3,5-heptadiene-2-one, 6-Methyl-3,5-heptadienone-2, 6-Methyl-hepta-3,5-diene-2-one, 6-Methylhepta-3,5-dien-2-one, FEMA 3363, Methylheptadienone, 2-Methyl-2,4-heptadien-6-one |
| Compound Name | 6-Methyl-hepta-3,5-diene-2-one |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| 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 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Enones |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients