4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}butanoic acid

• ChemBase ID: 112624
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: CC1(C)C2CCC1(C)C(CCCC(=O)O)C2
• Canonical SMILES: OC(=O)CCCC1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C14H24O2/c1-13(2)10-7-8-14(13,3)11(9-10)5-4-6-12(15)16/h10-11H,4-9H2,1-3H3,(H,15,16)
• InChIKey: JFUSVTFHXUHNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}butanoic acid
• IUPAC Traditional name: 4-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}butanoic acid
• Synonyms: ISOBORNYL-n-BUTYRATE

Database IDs

• PubChem SID: 162106802
• PubChem CID: 44135602

CALCULATED PROPERTIES

• Acid pKa: 5.037533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9300082
• LogD (pH = 7.4): 1.1850065
• Log P: 3.5207522
• Molar Refractivity: 63.8158 cm^3
• Polarizability: 25.565649 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225016

MP Biomedicals Rare Chemical collection