UNII-R1AUQ945JN
| Molecular & Flavor Profile | |
|---|---|
| Common name: | UNII-R1AUQ945JN |
| IUPAC name: | (1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol |
| SMILES: | CC(=C)C1CCC(C=C1)(C)O |
| CAS: | 52154-82-2, 7212-40-0 |
| Flavor Profile: | mint, minty, fresh |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | hydroxy compound, alcohol, tertiary alcohol, alkene |
Physicochemical Properties
- Molecular weight: 152.237 g/mol
- HBD count: 1
- HBA count: 1
- Number of rotatable bonds: 1
- Complexity: 193.0
- Topological Polor Surface Area: 20.2 A^2
- Monoisotopic Mass: 152.12 g/mol
- Exact Mass: 152.12 g/mol
- XlogP: 2.4
- Charge: 0 C(coulomb)
- Heavy Atom Count: 11
- Atom Stereocenter Count: 2
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count: 0
- 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/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10-/m0/s1
- Volume 3D: 131.3
Nomenclature
- Common name: UNII-R1AUQ945JN
- IUPAC name: (1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
- CAS numbers: 52154-82-2, 7212-40-0
- SMILES: CC(=C)C1CCC(C=C1)(C)O
- InChI: InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10-/m0/s1
Description
- Flavor profile: mint, minty, fresh
- FooDB flavor profile: mint, minty, fresh
- Functional groups: hydroxy compound, alcohol, tertiary alcohol, alkene
- Bitter compound: No
Composition
- Molecular formula: C10H16O
- Molecular composition: C: 0.789, H: 0.106, O: 0.105
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -2.166
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.184
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -6.60756
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 8.77079
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.573651
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -2.74416
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 11.0591
- ADMET EXT PPB applicability mdpvalue: 0.45601400000000003
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.1590000000000003
- ADMET PSA 2D: 20.815
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: 2.86 Kcal/M
- AlogP: 2.1590000000000003
- LogD: 2.1590000000000003
- Molecular Solubilty: -2.254
- 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: 1
- Number of H donor lipinski: 1
- Number of H bonds: 0
- Number of rings: 1
- Surface area(SA): 188.68 A^2
- Molecular SASA(Solvent accessible SA): 334.327 A^2
- Radius of gyration: 1.62591 A
- Molecular 3D SASA: 318.47700000000003 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.