spiro[3.5]nonane-7-carboxylic acid

• ChemBase ID: 289865
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: O=C(C1CCC2(CC1)CCC2)O
• Canonical SMILES: OC(=O)C1CCC2(CC1)CCC2
• InChI: InChI=1S/C10H16O2/c11-9(12)8-2-6-10(7-3-8)4-1-5-10/h8H,1-7H2,(H,11,12)
• InChIKey: HWXCQNVQAKNSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[3.5]nonane-7-carboxylic acid
• IUPAC Traditional name: spiro[3.5]nonane-7-carboxylic acid
• Synonyms: Spiro[3.5]nonane-7-carboxylic acid

Database IDs

• CAS Number: 1086399-15-6
• PubChem SID: 180675396
• PubChem CID: 53485542

CALCULATED PROPERTIES

• Acid pKa: 4.8014827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6809318
• LogD (pH = 7.4): -0.09340148
• Log P: 2.4580655
• Molar Refractivity: 45.6684 cm^3
• Polarizability: 18.20762 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%