2-(propan-2-yl)oxane-4-carboxylic acid

• ChemBase ID: 310510
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(C1CC(OCC1)C(C)C)O
• Canonical SMILES: CC(C1OCCC(C1)C(=O)O)C
• InChI: InChI=1S/C9H16O3/c1-6(2)8-5-7(9(10)11)3-4-12-8/h6-8H,3-5H2,1-2H3,(H,10,11)
• InChIKey: OANZNLSVCHRGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)oxane-4-carboxylic acid
• IUPAC Traditional name: 2-isopropyloxane-4-carboxylic acid
• Synonyms: 2-isopropyltetrahydro-2H-pyran-4-carboxylic acid

Database IDs

• CAS Number: 77554-89-3
• MDL Number: MFCD09055400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6232195
• LogD (pH = 7.4): -1.1546403
• Log P: 1.5017303
• Molar Refractivity: 44.8088 cm^3
• Polarizability: 17.81326 Å^3
• Polar Surface Area: 46.53 Å^2