10-methoxy-1,2,3,4,5,6,8,9-octahydroadamantane-1-carboxylic acid

• ChemBase ID: 63991
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C12CC3C(=C(CC(C1)(C3)C(=O)O)C2)OC
• Canonical SMILES: COC1=C2CC3CC1CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C12H16O3/c1-15-10-8-2-7-3-9(10)6-12(4-7,5-8)11(13)14/h7-8H,2-6H2,1H3,(H,13,14)
• InChIKey: KPLGXVURUPQIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-1,2,3,4,5,6,8,9-octahydroadamantane-1-carboxylic acid
• IUPAC Traditional name: 4-methoxy-3,6,7,8,9,10-hexahydro-2H-adamantane-1-carboxylic acid
• Synonyms: 4-Methoxytricyclo[3.3.1.13,7]dec-3-ene-1-carboxylic acid methyl ester

Database IDs

• CAS Number: 1283717-43-0
• MDL Number: MFCD19443973
• PubChem SID: 162029730
• PubChem CID: 66521709

CALCULATED PROPERTIES

• Acid pKa: 4.433305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23728666
• LogD (pH = 7.4): -1.5238832
• Log P: 1.3382236
• Molar Refractivity: 55.9588 cm^3
• Polarizability: 21.630432 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%