5,5-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-dicarboxylic acid

• ChemBase ID: 181590
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: C12=C(CC(C(C1)C(=O)O)C(=O)O)CCCC2(C)C
• Canonical SMILES: OC(=O)C1CC2=C(CC1C(=O)O)CCCC2(C)C
• InChI: InChI=1S/C14H20O4/c1-14(2)5-3-4-8-6-9(12(15)16)10(13(17)18)7-11(8)14/h9-10H,3-7H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: BXGNOZXGIOGFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-dicarboxylic acid
• IUPAC Traditional name: 5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-2,3-dicarboxylic acid

Database IDs

• PubChem SID: 164237500
• PubChem CID: 2843614

CALCULATED PROPERTIES

• Acid pKa: 4.16165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81537455
• LogD (pH = 7.4): -2.0571973
• Log P: 2.2501795
• Molar Refractivity: 66.1899 cm^3
• Polarizability: 25.880968 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds