(2Z)-2-methyl-3-[4-(propan-2-yl)phenyl]prop-2-enal

• ChemBase ID: 58616
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: c1cc(ccc1/C=C(/C)\C=O)C(C)C
• Canonical SMILES: O=C/C(=C\c1ccc(cc1)C(C)C)/C
• InChI: InChI=1S/C13H16O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-10H,1-3H3/b11-8-
• InChIKey: YCAMGBSPHGCQDC-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-methyl-3-[4-(propan-2-yl)phenyl]prop-2-enal
• IUPAC Traditional name: (2Z)-3-(4-isopropylphenyl)-2-methylprop-2-enal
• Synonyms: (2Z)-3-(4-Isopropylphenyl)-2-methylacrylaldehyde

Database IDs

• MDL Number: MFCD15146544
• PubChem SID: 162063379
• PubChem CID: 22817064

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6180296
• LogD (pH = 7.4): 3.6180296
• Log P: 3.6180296
• Molar Refractivity: 60.6824 cm^3
• Polarizability: 23.085659 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false