(2R)-3-cyclopropyl-2-methylpropanal

• ChemBase ID: 3388
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C[C@H](CC1CC1)C=O
• Canonical SMILES: O=C[C@@H](CC1CC1)C
• InChI: InChI=1S/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m1/s1
• InChIKey: NOQCSSAEKDLHCI-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-cyclopropyl-2-methylpropanal
• IUPAC Traditional name: @2-cyclopropylmethylenepropanal
• Synonyms: 2-Cyclopropylmethylenepropanal

Database IDs

• PubChem SID: 46508047; 160966829
• PubChem CID: 46936776

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.890605
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5739907
• LogD (pH = 7.4): 1.5739907
• Log P: 1.5739907
• Molar Refractivity: 32.8681 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.29
• LOG S: -1.75
• Solubility (Water): 1.98e+00 g/l

DETAILS

DrugBank - DB03736

Drug information: experimental