2,2,5,7-tetramethyl-1-oxo-2,3-dihydro-1H-indene-4-carboxylic acid hydrate

• ChemBase ID: 185815
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: c12c(C(=O)C(C2)(C)C)c(cc(c1C(=O)O)C)C.O
• Canonical SMILES: OC(=O)c1c(C)cc(c2c1CC(C2=O)(C)C)C.O
• InChI: InChI=1S/C14H16O3.H2O/c1-7-5-8(2)11(13(16)17)9-6-14(3,4)12(15)10(7)9;/h5H,6H2,1-4H3,(H,16,17);1H2
• InChIKey: OMZIWJMUGQEKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,7-tetramethyl-1-oxo-2,3-dihydro-1H-indene-4-carboxylic acid hydrate
• IUPAC Traditional name: 2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxylic acid hydrate

Database IDs

• PubChem SID: 164241725
• PubChem CID: 44659795

CALCULATED PROPERTIES

• Acid pKa: 3.83455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9511489
• LogD (pH = 7.4): 0.3738079
• Log P: 3.6199822
• Molar Refractivity: 66.1398 cm^3
• Polarizability: 24.7151 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Derivatives & analogs of Natural Compounds