(+)-Linalool
| Molecular & Flavor Profile | |
|---|---|
| Common name: | (+)-Linalool |
| IUPAC name: | (3S)-3,7-dimethylocta-1,6-dien-3-ol |
| SMILES: | CC(=CCCC(C)(C=C)O)C |
| CAS: | 126-90-9 |
| Flavor Profile: | floral, sweet, lavender, petitgrain |
| 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: 154.253 g/mol
- HBD count: 1
- HBA count: 1
- Number of rotatable bonds: 4
- Complexity: 154.0
- Topological Polor Surface Area: 20.2 A^2
- Monoisotopic Mass: 154.136 g/mol
- Exact Mass: 154.136 g/mol
- XlogP: 2.7
- Charge: 0 C(coulomb)
- Heavy Atom Count: 11
- Atom Stereocenter Count: 1
- Defined Atom Stereocenter Count: 1
- 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/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1
- Volume 3D: 139.5
Nomenclature
- Common name: (+)-Linalool
- IUPAC name: (3S)-3,7-dimethylocta-1,6-dien-3-ol
- CAS numbers: 126-90-9
- SMILES: CC(=CCCC(C)(C=C)O)C
- InChI: InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1
Description
- Flavor profile: floral, sweet, lavender, petitgrain
- FooDB flavor profile: floral, sweet, lavender, petitgrain
- Functional groups: hydroxy compound, alcohol, tertiary alcohol, alkene
- Bitter compound: No
Composition
- Molecular formula: C10H18O
- Molecular composition: C: 0.779, H: 0.118, O: 0.104
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -2.194
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.36200000000000004
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -11.3603
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 8.06052
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.869608
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -1.51092
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 11.1866
- ADMET EXT PPB applicability mdpvalue: 0.39112399999999997
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.735
- ADMET PSA 2D: 20.815
2D/3D Properties
- Number of atoms: 11
- Molecular formula: C10H18O
- Molecular composition: C: 0.779, H: 0.118, O: 0.104
- Molecular mass: 154.136 g/mol
- Energy: 3.19 Kcal/M
- AlogP: 2.735
- LogD: 2.735
- Molecular Solubilty: -2.627
- 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: 0
- Surface area(SA): 213.26 A^2
- Molecular SASA(Solvent accessible SA): 358.126 A^2
- Radius of gyration: 1.77163 A
- Molecular 3D SASA: 344.56199999999995 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.