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

• ChemBase ID: 188432
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: C1(=C(CC2C(C1)C(CCC2)(C)C)C)C=O
• Canonical SMILES: O=CC1=C(C)CC2C(C1)C(C)(C)CCC2
• InChI: InChI=1S/C14H22O/c1-10-7-11-5-4-6-14(2,3)13(11)8-12(10)9-15/h9,11,13H,4-8H2,1-3H3
• InChIKey: YXDYSEASWHVHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244342
• PubChem CID: 4662653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4118052
• LogD (pH = 7.4): 3.4118052
• Log P: 3.4118052
• Molar Refractivity: 63.5991 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