4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

• ChemBase ID: 119316
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C12(CC(C(=C)C)CCC1=CCCC2C)C
• Canonical SMILES: CC(=C)C1CCC2=CCCC(C2(C1)C)C
• InChI: InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3
• InChIKey: QEBNYNLSCGVZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
• IUPAC Traditional name: valencene
• Synonyms: 4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

Database IDs

• PubChem SID: 162107495
• PubChem CID: 288227

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5193095
• LogD (pH = 7.4): 4.5193095
• Log P: 4.5193095
• Molar Refractivity: 67.4524 cm^3
• Polarizability: 26.500362 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Racemic
• Classification: Genuine Natural Compounds

DETAILS

InterBioScreen - BB_NC-0668

Racemic