2-(4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid

• ChemBase ID: 267572
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: c12c(C(CC(=O)O)CCC1(C)C)cccc2
• Canonical SMILES: OC(=O)CC1CCC(c2c1cccc2)(C)C
• InChI: InChI=1S/C14H18O2/c1-14(2)8-7-10(9-13(15)16)11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H,15,16)
• InChIKey: QQLWXQAKEHHGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
• IUPAC Traditional name: (4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetic acid
• Synonyms: 2-(4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid

Database IDs

• MDL Number: MFCD11200492
• PubChem SID: 164323482
• PubChem CID: 43147411

CALCULATED PROPERTIES

• Acid pKa: 4.843855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6817296
• LogD (pH = 7.4): 0.91044855
• Log P: 3.4239123
• Molar Refractivity: 63.3789 cm^3
• Polarizability: 24.759884 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 4.004

Product Information

• Purity: 95%