methyl adamantane-1-carboxylate

• ChemBase ID: 121821
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: C12(C(=O)OC)CC3CC(C2)CC(C1)C3
• Canonical SMILES: COC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H18O2/c1-14-11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
• InChIKey: CLYOOVNORYNXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl adamantane-1-carboxylate
• IUPAC Traditional name: methyl adamantane-1-carboxylate
• Synonyms: (3r,5r,7r)-methyl adamantane-1-carboxylate; Methyl adamantane-1-carboxylate

Database IDs

• CAS Number: 711-01-3
• MDL Number: MFCD01838519
• PubChem SID: 162216174
• PubChem CID: 136553

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5256703
• LogD (pH = 7.4): 2.5256703
• Log P: 2.5256703
• Molar Refractivity: 53.1574 cm^3
• Polarizability: 21.411034 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%