4-methyl-2-(prop-2-yn-1-yloxy)benzaldehyde

• ChemBase ID: 122707
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C(#C)COc1c(ccc(c1)C)C=O
• Canonical SMILES: Cc1cc(OCC#C)c(cc1)C=O
• InChI: InChI=1S/C11H10O2/c1-3-6-13-11-7-9(2)4-5-10(11)8-12/h1,4-5,7-8H,6H2,2H3
• InChIKey: MDKZJJLBSFQGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 4-methyl-2-(prop-2-yn-1-yloxy)benzaldehyde
• Synonyms: 4-methyl-2-(prop-2-yn-1-yloxy)benzaldehyde

Database IDs

• PubChem SID: 162217060
• PubChem CID: 17571642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2695813
• LogD (pH = 7.4): 2.2695813
• Log P: 2.2695813
• Molar Refractivity: 51.7266 cm^3
• Polarizability: 19.088402 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true