2-(adamantan-2-ylidene)acetic acid

• ChemBase ID: 310758
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C\1(=C\C(=O)O)/C2CC3CC1CC(C2)C3
• Canonical SMILES: OC(=O)/C=C/1\C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C12H16O2/c13-12(14)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-10H,1-5H2,(H,13,14)/b11-6-
• InChIKey: WBWYSPVZLQQIAX-WDZFZDKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-2-ylidene)acetic acid
• IUPAC Traditional name: adamantan-2-ylideneacetic acid
• Synonyms: tricyclo[3.3.1.1~3,7~]dec-2-ylideneacetic acid

Database IDs

• CAS Number: 25220-07-9
• MDL Number: MFCD01825775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5201639
• LogD (pH = 7.4): -0.25018835
• Log P: 2.2535481
• Molar Refractivity: 53.8377 cm^3
• Polarizability: 20.916246 Å^3
• Polar Surface Area: 37.3 Å^2