1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene

C18H18 — CID 5376805

IUPAC1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene
SMILESCc1ccc(/C=C/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18/c1-15-7-11-17(12-8-15)5-3-4-6-18-13-9-16(2)10-14-18/h3-14H,1-2H3/b5-3+,6-4+
InChIKeyKGLYHHCCIBZMLN-GGWOSOGESA-N
MW234.34 g/mol
LogP5.03
Rot. Bonds3

About 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene

1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene (PubChem CID 5376805) has the molecular formula C18H18 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene
PubChem CID5376805
Molecular FormulaC18H18
Molecular Weight234.34 g/mol
Exact Mass234.14
IUPAC Name1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene
SMILESCc1ccc(/C=C/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18/c1-15-7-11-17(12-8-15)5-3-4-6-18-13-9-16(2)10-14-18/h3-14H,1-2H3/b5-3+,6-4+
InChIKeyKGLYHHCCIBZMLN-GGWOSOGESA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene?
The IUPAC name of 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene (CID 5376805) is 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene.
What is the SMILES notation for 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene?
The canonical SMILES for 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene is Cc1ccc(/C=C/C=C/c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene?
The InChIKey is KGLYHHCCIBZMLN-GGWOSOGESA-N. The full InChI is InChI=1S/C18H18/c1-15-7-11-17(12-8-15)5-3-4-6-18-13-9-16(2)10-14-18/h3-14H,1-2H3/b5-3+,6-4+.
What are the key properties of 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene?
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene has a molecular weight of 234.34 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]benzene is sourced from PubChem (CID 5376805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).