4-(adamantan-1-ylmethoxy)-3-ethoxybenzaldehyde

• ChemBase ID: 249963
• Molecular Formular: C20H26O3
• Molecular Mass: 314.41864
• Monoisotopic Mass: 314.18819469
• SMILES: C12(CC3CC(C2)CC(C1)C3)COc1c(cc(C=O)cc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H26O3/c1-2-22-19-8-14(12-21)3-4-18(19)23-13-20-9-15-5-16(10-20)7-17(6-15)11-20/h3-4,8,12,15-17H,2,5-7,9-11,13H2,1H3
• InChIKey: VXEULDKIQKAPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-ylmethoxy)-3-ethoxybenzaldehyde
• IUPAC Traditional name: 4-(adamantan-1-ylmethoxy)-3-ethoxybenzaldehyde
• Synonyms: 4-(1-adamantylmethoxy)-3-ethoxybenzaldehyde

Database IDs

• MDL Number: MFCD03973211
• PubChem SID: 164305873
• PubChem CID: 4197299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1531034
• LogD (pH = 7.4): 4.1531034
• Log P: 4.1531034
• Molar Refractivity: 90.5015 cm^3
• Polarizability: 35.327896 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 5.257

Product Information

• Purity: 95%