ethyl 2-(adamantan-1-yl)acetate

• ChemBase ID: 58481
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: C1C2CC3(CC1CC(C3)C2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H22O2/c1-2-16-13(15)9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,2-9H2,1H3
• InChIKey: NYDGUAAQLKCFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(adamantan-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(adamantan-1-yl)acetate
• Synonyms: Ethyl 1-adamantylacetate; ethyl 2-(1-adamantyl)acetate

Database IDs

• MDL Number: MFCD02258892
• PubChem SID: 162063244
• PubChem CID: 2795260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8151126
• LogD (pH = 7.4): 2.8151126
• Log P: 2.8151126
• Molar Refractivity: 62.4552 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