2-[(2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]prop-2-enoic acid

• ChemBase ID: 304290
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: [C@@]12(C(=C(CCC2)C)C[C@@H](CC1)C(=C)C(=O)O)C
• Canonical SMILES: OC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C(C)CCC2)C1)C
• InChI: InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12H,2,4-9H2,1,3H3,(H,16,17)/t12-,15-/m1/s1
• InChIKey: SGZOYHLQNUSAIL-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]prop-2-enoic acid
• IUPAC Traditional name: 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
• Synonyms: Isocostic acid

Database IDs

• CAS Number: 69978-82-1

CALCULATED PROPERTIES

• Acid pKa: 5.0505857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.086258
• LogD (pH = 7.4): 1.3437738
• Log P: 3.667344
• Molar Refractivity: 68.903 cm^3
• Polarizability: 26.92679 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil