4,4-dimethyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 269242
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c12C(C(=O)O)CCC(c1cccc2)(C)C
• Canonical SMILES: OC(=O)C1CCC(c2c1cccc2)(C)C
• InChI: InChI=1S/C13H16O2/c1-13(2)8-7-10(12(14)15)9-5-3-4-6-11(9)13/h3-6,10H,7-8H2,1-2H3,(H,14,15)
• InChIKey: WZXRUGMJTCDPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 4,4-dimethyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
• Synonyms: 4,4-dimethyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD14602265
• PubChem SID: 164325152
• PubChem CID: 20439316

CALCULATED PROPERTIES

• Acid pKa: 4.6687107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3451483
• LogD (pH = 7.4): 0.5673574
• Log P: 3.2353108
• Molar Refractivity: 58.8038 cm^3
• Polarizability: 22.915863 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.425

Product Information

• Purity: 95%