propan-2-yl adamantane-1-carboxylate

• ChemBase ID: 58478
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: C1C2CC3(CC1CC(C3)C2)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C14H22O2/c1-9(2)16-13(15)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-12H,3-8H2,1-2H3
• InChIKey: PHSXMXGYVSYRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl adamantane-1-carboxylate
• IUPAC Traditional name: isopropyl adamantane-1-carboxylate
• Synonyms: Isopropyl adamantane-1-carboxylate

Database IDs

• MDL Number: MFCD00193926
• PubChem SID: 162063241
• PubChem CID: 585453

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2990534
• LogD (pH = 7.4): 3.2990534
• Log P: 3.2990534
• Molar Refractivity: 62.3248 cm^3
• Polarizability: 25.091702 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false