(1S,2R)-2-propylcyclopropane-1-carboxylic acid

• ChemBase ID: 55887
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: [C@H]1(C[C@@H]1C(=O)O)CCC
• Canonical SMILES: CCC[C@@H]1C[C@@H]1C(=O)O
• InChI: InChI=1S/C7H12O2/c1-2-3-5-4-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/t5-,6+/m1/s1
• InChIKey: VGXKFXUFNJJDGP-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-propylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: (1S,2R)-2-propylcyclopropane-1-carboxylic acid
• Synonyms: (1S,2R)-2-Propylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12028079
• PubChem SID: 162060650
• PubChem CID: 25220445

CALCULATED PROPERTIES

• Acid pKa: 4.8151875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9668419
• LogD (pH = 7.4): -0.8066081
• Log P: 1.7326069
• Molar Refractivity: 33.7935 cm^3
• Polarizability: 13.422073 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false