1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene

C20H28 — CID 11594194

IUPAC1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene
SMILESCC/C=C(\CC)C(=C=Cc1ccc(C)cc1)CCCC
InChIInChI=1S/C20H28/c1-5-8-10-20(19(7-3)9-6-2)16-15-18-13-11-17(4)12-14-18/h9,11-15H,5-8,10H2,1-4H3/b19-9+
InChIKeyAWUWYAVQXSHKEZ-DJKKODMXSA-N
MW268.44 g/mol
LogP6.47
Rot. Bonds7

About 1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene

1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene (PubChem CID 11594194) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene
PubChem CID11594194
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene
SMILESCC/C=C(\CC)C(=C=Cc1ccc(C)cc1)CCCC
InChIInChI=1S/C20H28/c1-5-8-10-20(19(7-3)9-6-2)16-15-18-13-11-17(4)12-14-18/h9,11-15H,5-8,10H2,1-4H3/b19-9+
InChIKeyAWUWYAVQXSHKEZ-DJKKODMXSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 56.47
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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3-[(4-methylphenyl)methylidene]octan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene?
The IUPAC name of 1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene (CID 11594194) is 1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene.
What is the SMILES notation for 1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene?
The canonical SMILES for 1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene is CC/C=C(\CC)C(=C=Cc1ccc(C)cc1)CCCC.
What is the InChIKey of 1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene?
The InChIKey is AWUWYAVQXSHKEZ-DJKKODMXSA-N. The full InChI is InChI=1S/C20H28/c1-5-8-10-20(19(7-3)9-6-2)16-15-18-13-11-17(4)12-14-18/h9,11-15H,5-8,10H2,1-4H3/b19-9+.
What are the key properties of 1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene?
1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene has a molecular weight of 268.44 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E)-3-butyl-4-ethylhepta-1,2,4-trienyl]-4-methylbenzene is sourced from PubChem (CID 11594194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).