3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde

• ChemBase ID: 119065
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: C12=C(CC(C(C1)C=O)C)CCCC2(C)C
• Canonical SMILES: O=CC1CC2=C(CC1C)CCCC2(C)C
• InChI: InChI=1S/C14H22O/c1-10-7-11-5-4-6-14(2,3)13(11)8-12(10)9-15/h9-10,12H,4-8H2,1-3H3
• InChIKey: ORVRECGZBNGLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde
• IUPAC Traditional name: 3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbaldehyde
• Synonyms: 3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde

Database IDs

• PubChem SID: 162107776
• PubChem CID: 229002

CALCULATED PROPERTIES

• Acid pKa: 16.6405
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1558378
• LogD (pH = 7.4): 3.1558378
• Log P: 3.1558378
• Molar Refractivity: 63.5732 cm^3
• Polarizability: 24.905128 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds