Hexetone
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Hexetone |
| IUPAC name: | 3-methyl-5-propan-2-ylcyclohex-2-en-1-one |
| SMILES: | CC1=CC(=O)CC(C1)C(C)C |
| CAS: | 535-86-4, 28587-71-5 |
| Flavor Profile: | bitter |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | carbonyl compound, ketone, alkene |
Entities that contain Hexetone
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 152.237 g/mol
- HBD count: 0
- HBA count: 1
- Number of rotatable bonds: 1
- Complexity: 189.0
- Topological Polor Surface Area: 17.1 A^2
- Monoisotopic Mass: 152.12 g/mol
- Exact Mass: 152.12 g/mol
- XlogP: 2.0
- Charge: 0 C(coulomb)
- Heavy Atom Count: 11
- Atom Stereocenter Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Bond Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C10H16O/c1-7(2)9-4-8(3)5-10(11)6-9/h5,7,9H,4,6H2,1-3H3
- Volume 3D: 131.5
Nomenclature
- Common name: Hexetone
- IUPAC name: 3-methyl-5-propan-2-ylcyclohex-2-en-1-one
- CAS numbers: 535-86-4, 28587-71-5
- SMILES: CC1=CC(=O)CC(C1)C(C)C
- InChI: InChI=1S/C10H16O/c1-7(2)9-4-8(3)5-10(11)6-9/h5,7,9H,4,6H2,1-3H3
Description
- Flavor profile: bitter
- Functional groups: carbonyl compound, ketone, alkene
- Bitter compound: Yes
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
Composition
- Molecular formula: C10H16O
- Molecular composition: C: 0.789, H: 0.106, O: 0.105
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -3.261
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.406
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -4.344609999999999
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 9.277389999999999
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.323596
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: 0.0141102
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 8.43859
- ADMET EXT PPB applicability mdpvalue: 0.999806
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.697
- ADMET PSA 2D: 17.3
2D/3D Properties
- Number of atoms: 11
- Molecular formula: C10H16O
- Molecular composition: C: 0.789, H: 0.106, O: 0.105
- Molecular mass: 152.12 g/mol
- Energy: 6.56 Kcal/M
- AlogP: 2.697
- LogD: 2.697
- Molecular Solubilty: -2.182
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 1
- Number of H acceptor lipinski: 1
- Number of H donor: 0
- Number of H donor lipinski: 0
- Number of H bonds: 0
- Number of rings: 1
- Surface area(SA): 185.35 A^2
- Molecular SASA(Solvent accessible SA): 339.36800000000005 A^2
- Radius of gyration: 1.5913899999999999 A
- Molecular 3D SASA: 319.687 A^2
Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.