1-phenylspiro[2.4]heptane-1-carboxylic acid

• ChemBase ID: 307066
• Molecular Formular: C14H16O2
• Molecular Mass: 216.27564
• Monoisotopic Mass: 216.11502975
• SMILES: C1(C2(C1)CCCC2)(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1(CC21CCCC2)c1ccccc1
• InChI: InChI=1S/C14H16O2/c15-12(16)14(11-6-2-1-3-7-11)10-13(14)8-4-5-9-13/h1-3,6-7H,4-5,8-10H2,(H,15,16)
• InChIKey: IPJKMOYQWMAWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylspiro[2.4]heptane-1-carboxylic acid
• IUPAC Traditional name: 1-phenylspiro[2.4]heptane-1-carboxylic acid
• Synonyms: 1-phenylspiro[2.4]heptane-1-carboxylic acid

Database IDs

• CAS Number: 915921-61-8
• MDL Number: MFCD08691519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2226727
• LogD (pH = 7.4): 0.45337352
• Log P: 3.2587464
• Molar Refractivity: 61.0624 cm^3
• Polarizability: 24.108051 Å^3
• Polar Surface Area: 37.3 Å^2