4-(cyclopentyloxy)-3-methoxybenzaldehyde

• ChemBase ID: 16731
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: c1(c(cc(cc1)C=O)OC)OC1CCCC1
• Canonical SMILES: COc1cc(C=O)ccc1OC1CCCC1
• InChI: InChI=1S/C13H16O3/c1-15-13-8-10(9-14)6-7-12(13)16-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3
• InChIKey: UMIUDSWQJWYRLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentyloxy)-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-(cyclopentyloxy)-3-methoxybenzaldehyde
• Synonyms: 4-Cyclopentyloxy-3-methoxy-benzaldehyde

Database IDs

• MDL Number: MFCD00444184
• PubChem SID: 160980038
• PubChem CID: 3152721

CALCULATED PROPERTIES

• Log P: 2.7251074
• Molar Refractivity: 61.9816 cm^3
• Polarizability: 23.895668 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7251074
• LogD (pH = 7.4): 2.7251074

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false