3-methoxy-5-(prop-2-en-1-yl)-4-(prop-2-yn-1-yloxy)benzaldehyde

• ChemBase ID: 311554
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1(c(cc(cc1CC=C)C=O)OC)OCC#C
• Canonical SMILES: C#CCOc1c(CC=C)cc(cc1OC)C=O
• InChI: InChI=1S/C14H14O3/c1-4-6-12-8-11(10-15)9-13(16-3)14(12)17-7-5-2/h2,4,8-10H,1,6-7H2,3H3
• InChIKey: CXEUEEOWEPCZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(prop-2-en-1-yl)-4-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-methoxy-5-(prop-2-en-1-yl)-4-(prop-2-yn-1-yloxy)benzaldehyde
• Synonyms: 3-allyl-5-methoxy-4-(2-propyn-1-yloxy)benzaldehyde

Database IDs

• CAS Number: 872183-39-6
• MDL Number: MFCD02629580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6970594
• LogD (pH = 7.4): 2.6970594
• Log P: 2.6970594
• Molar Refractivity: 67.4359 cm^3
• Polarizability: 25.121506 Å^3
• Polar Surface Area: 35.53 Å^2