1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene

C20H22 — CID 145169100

IUPAC1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene
SMILESC=C(/C(C)=C/c1ccc(C)c(C)c1)c1ccccc1C
InChIInChI=1S/C20H22/c1-14-10-11-19(12-16(14)3)13-17(4)18(5)20-9-7-6-8-15(20)2/h6-13H,5H2,1-4H3/b17-13+
InChIKeyRLMPOSSVMOOAKL-GHRIWEEISA-N
MW262.40 g/mol
LogP5.73
Rot. Bonds3

About 1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene

1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene (PubChem CID 145169100) has the molecular formula C20H22 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene
PubChem CID145169100
Molecular FormulaC20H22
Molecular Weight262.40 g/mol
Exact Mass262.17
IUPAC Name1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene
SMILESC=C(/C(C)=C/c1ccc(C)c(C)c1)c1ccccc1C
InChIInChI=1S/C20H22/c1-14-10-11-19(12-16(14)3)13-17(4)18(5)20-9-7-6-8-15(20)2/h6-13H,5H2,1-4H3/b17-13+
InChIKeyRLMPOSSVMOOAKL-GHRIWEEISA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.40
LogP ≤ 55.73
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 1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene?
The IUPAC name of 1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene (CID 145169100) is 1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene.
What is the SMILES notation for 1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene?
The canonical SMILES for 1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene is C=C(/C(C)=C/c1ccc(C)c(C)c1)c1ccccc1C.
What is the InChIKey of 1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene?
The InChIKey is RLMPOSSVMOOAKL-GHRIWEEISA-N. The full InChI is InChI=1S/C20H22/c1-14-10-11-19(12-16(14)3)13-17(4)18(5)20-9-7-6-8-15(20)2/h6-13H,5H2,1-4H3/b17-13+.
What are the key properties of 1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene?
1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene has a molecular weight of 262.40 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene is sourced from PubChem (CID 145169100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).