(5-benzyl-6-methylhepta-3,4,6-trienyl)benzene

C21H22 — CID 102158622

IUPAC(5-benzyl-6-methylhepta-3,4,6-trienyl)benzene
SMILESC=C(C)C(=C=CCCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H22/c1-18(2)21(17-20-14-7-4-8-15-20)16-10-9-13-19-11-5-3-6-12-19/h3-8,10-12,14-15H,1,9,13,17H2,2H3
InChIKeyYBMOLFPPAHNTGG-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.52
Rot. Bonds6

About (5-benzyl-6-methylhepta-3,4,6-trienyl)benzene

(5-benzyl-6-methylhepta-3,4,6-trienyl)benzene (PubChem CID 102158622) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is (5-benzyl-6-methylhepta-3,4,6-trienyl)benzene.

Molecular Properties

Compound Name(5-benzyl-6-methylhepta-3,4,6-trienyl)benzene
PubChem CID102158622
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name(5-benzyl-6-methylhepta-3,4,6-trienyl)benzene
SMILESC=C(C)C(=C=CCCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H22/c1-18(2)21(17-20-14-7-4-8-15-20)16-10-9-13-19-11-5-3-6-12-19/h3-8,10-12,14-15H,1,9,13,17H2,2H3
InChIKeyYBMOLFPPAHNTGG-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 162374144
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CID 42604070
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CID 11701627
[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]benzene
CID 143856849
[(E)-4,5-dimethylhex-3-enyl]benzene
CID 14959713
4-chloropent-3-enylbenzene
CID 71383765
[(4Z)-8-methylnona-4,8-dienyl]benzene
CID 10775019
(3-methyl-6-phenylhex-3-enyl)benzene
CID 175487597
[(Z)-2-methylbut-2-enyl]benzene
CID 59870366
but-3-enylbenzene;silver
CID 174999453
2-methyl-2-[(E)-2-methyl-5-phenylpent-2-enyl]propanedinitrile
CID 10933563
pent-3-enylbenzene
CID 519421

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-6-methylhepta-3,4,6-trienyl)benzene?
The IUPAC name of (5-benzyl-6-methylhepta-3,4,6-trienyl)benzene (CID 102158622) is (5-benzyl-6-methylhepta-3,4,6-trienyl)benzene.
What is the SMILES notation for (5-benzyl-6-methylhepta-3,4,6-trienyl)benzene?
The canonical SMILES for (5-benzyl-6-methylhepta-3,4,6-trienyl)benzene is C=C(C)C(=C=CCCc1ccccc1)Cc1ccccc1.
What is the InChIKey of (5-benzyl-6-methylhepta-3,4,6-trienyl)benzene?
The InChIKey is YBMOLFPPAHNTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-18(2)21(17-20-14-7-4-8-15-20)16-10-9-13-19-11-5-3-6-12-19/h3-8,10-12,14-15H,1,9,13,17H2,2H3.
What are the key properties of (5-benzyl-6-methylhepta-3,4,6-trienyl)benzene?
(5-benzyl-6-methylhepta-3,4,6-trienyl)benzene has a molecular weight of 274.41 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-6-methylhepta-3,4,6-trienyl)benzene is sourced from PubChem (CID 102158622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).