3-methoxy-5-(prop-2-en-1-yl)-4-propoxybenzaldehyde

• ChemBase ID: 16740
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: c1(c(cc(cc1OC)C=O)CC=C)OCCC
• Canonical SMILES: CCCOc1c(CC=C)cc(cc1OC)C=O
• InChI: InChI=1S/C14H18O3/c1-4-6-12-8-11(10-15)9-13(16-3)14(12)17-7-5-2/h4,8-10H,1,5-7H2,2-3H3
• InChIKey: FZBZSICHGJRTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(prop-2-en-1-yl)-4-propoxybenzaldehyde
• IUPAC Traditional name: 3-methoxy-5-(prop-2-en-1-yl)-4-propoxybenzaldehyde
• Synonyms: 3-Allyl-5-methoxy-4-propoxy-benzaldehyde; 3-allyl-5-methoxy-4-propoxybenzaldehyde

Database IDs

• CAS Number: 876709-19-2
• MDL Number: MFCD06751685
• PubChem SID: 160980047
• PubChem CID: 3152851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3483067
• LogD (pH = 7.4): 3.3483067
• Log P: 3.3483067
• Molar Refractivity: 69.1283 cm^3
• Polarizability: 26.219582 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false