2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetic acid

• ChemBase ID: 306804
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: [C@@H]1([C@H]2C=C[C@@H](C1)C2)CC(=O)O
• Canonical SMILES: OC(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C9H12O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,10,11)/t6-,7+,8+/m1/s1
• InChIKey: HRVGJQMCNYJEHM-CSMHCCOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetic acid
• IUPAC Traditional name: (1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylacetic acid
• Synonyms: rac-(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylacetic acid

Database IDs

• CAS Number: 14734-13-5
• MDL Number: MFCD09864247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5218464
• LogD (pH = 7.4): -1.2559365
• Log P: 1.3825799
• Molar Refractivity: 42.2316 cm^3
• Polarizability: 16.126104 Å^3
• Polar Surface Area: 37.3 Å^2