3-(acetyloxy)adamantane-1-carboxylic acid

• ChemBase ID: 310609
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: C12(C(=O)O)CC3(OC(=O)C)CC(C2)CC(C1)C3
• Canonical SMILES: CC(=O)OC12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C13H18O4/c1-8(14)17-13-5-9-2-10(6-13)4-12(3-9,7-13)11(15)16/h9-10H,2-7H2,1H3,(H,15,16)
• InChIKey: CWYSSFRCRALTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(acetyloxy)adamantane-1-carboxylic acid
• Synonyms: 3-(acetyloxy)-1-adamantanecarboxylic acid

Database IDs

• CAS Number: 42711-78-4
• MDL Number: MFCD01790043

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25718883
• LogD (pH = 7.4): -1.4757599
• Log P: 1.5056945
• Molar Refractivity: 59.2219 cm^3
• Polarizability: 23.829157 Å^3
• Polar Surface Area: 63.6 Å^2