propyl adamantane-1-carboxylate

• ChemBase ID: 58477
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: C1C2CC3(CC1CC(C3)C2)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H22O2/c1-2-3-16-13(15)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3
• InChIKey: LVGMTYKQVATOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl adamantane-1-carboxylate
• IUPAC Traditional name: propyl adamantane-1-carboxylate
• Synonyms: Propyl adamantane-1-carboxylate

Database IDs

• MDL Number: MFCD04346161
• PubChem SID: 162063240
• PubChem CID: 12670036

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4050007
• LogD (pH = 7.4): 3.4050007
• Log P: 3.4050007
• Molar Refractivity: 62.43 cm^3
• Polarizability: 25.091702 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false