alpha-Ocimene

Molecular & Flavor Profile
Common name: alpha-Ocimene
IUPAC name: (3E)-3,7-dimethylocta-1,3,7-triene
SMILES: CC(=C)CCC=C(C)C=C
CAS: 502-99-8, 6874-10-8, 6874-44-8
Flavor Profile: fruit, wet cloth
FEMA Flavor Profile: Not Available
FEMA Number: Not Available
Taste: Not Available
Odor: Not Available
Functional Groups: alkene
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External IDs  

PubChem ID: 5320249
FooDB ID: FDB029667
SuperSweet ID: NA
BitterDB ID: NA
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Mol2 2D Image SDF JSON

Entities that contain alpha-Ocimene

  • Origin of this compound is unknown

Physicochemical Properties

  • Molecular weight: 136.238 g/mol
  • HBD count: 0
  • HBA count: 0
  • Number of rotatable bonds: 4
  • Complexity: 149.0
  • Topological Polor Surface Area: 0.0 A^2
  • Monoisotopic Mass: 136.125 g/mol
  • Exact Mass: 136.125 g/mol
  • XlogP: 4.3
  • Charge: 0 C(coulomb)
  • Heavy Atom Count: 10
  • Atom Stereocenter Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Bond Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently Bonded Unit Count: 1
  • InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+
  • Volume 3D: 131.0

Nomenclature

  • Common name: alpha-Ocimene
  • IUPAC name: (3E)-3,7-dimethylocta-1,3,7-triene
  • CAS numbers: 502-99-8, 6874-10-8, 6874-44-8
  • SMILES: CC(=C)CCC=C(C)C=C
  • InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+

Description

Natural Occurence

  • Occurrence summary: No curated occurrence record
  • Source entity count: 0

Composition

  • Molecular formula: C10H16
  • Molecular composition: C: 0.882, H: 0.118
  • Number of atoms: 10

ADMET Properties

  • ADMET Solubility: -3.529
  • ADMET Solubility Level: 3.0
  • ADMET BBB: 0.986
  • ADMET BBB Level: 0.0
  • ADMET EXT Hepatotoxic: -5.62555
  • ADMET EXT Hepatotoxic prediction md: False
  • ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
  • ADMET EXT Hepatotoxic applicability md: 9.4988
  • ADMET EXT Hepatotoxic applicability mdpvalue: 0.231965
  • ADMET Absorption Level: 0.0
  • ADMET EXT PPB: -0.47954399999999997
  • ADMET EXT PPB prediction: True
  • ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
  • ADMET EXT PPB applicability md: 9.96074
  • ADMET EXT PPB applicability mdpvalue: 0.9134700000000001
  • ADMET unknown AlogP98: 0.0
  • ADMET AlogP98: 3.687
  • ADMET PSA 2D: 0.0

2D/3D Properties

  • Number of atoms: 10
  • Molecular formula: C10H16
  • Molecular composition: C: 0.882, H: 0.118
  • Molecular mass: 136.125 g/mol
  • Energy: 0.1 Kcal/M
  • AlogP: 3.687
  • LogD: 3.687
  • Molecular Solubilty: -2.887
  • Number of aromatic bonds: 0
  • Number of aromatic rings: 0
  • Number of H acceptor: 0
  • Number of H acceptor lipinski: 0
  • Number of H donor: 0
  • Number of H donor lipinski: 0
  • Number of H bonds: 0
  • Number of rings: 0
  • Surface area(SA): 192.04 A^2
  • Molecular SASA(Solvent accessible SA): 349.87300000000005 A^2
  • Radius of gyration: 1.83092 A
  • Molecular 3D SASA: 331.37300000000005 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.