1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene

C26H28O — CID 19424967

IUPAC1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCCc1ccc(C#C/C=C/C#Cc2ccc(OCC)cc2)cc1
InChIInChI=1S/C26H28O/c1-3-5-6-9-12-23-15-17-24(18-16-23)13-10-7-8-11-14-25-19-21-26(22-20-25)27-4-2/h7-8,15-22H,3-6,9,12H2,1-2H3/b8-7+
InChIKeyALKOIYDYHQORIP-BQYQJAHWSA-N
MW356.51 g/mol
LogP6.17
Rot. Bonds7

About 1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene

1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene (PubChem CID 19424967) has the molecular formula C26H28O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
PubChem CID19424967
Molecular FormulaC26H28O
Molecular Weight356.51 g/mol
Exact Mass356.21
IUPAC Name1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCCc1ccc(C#C/C=C/C#Cc2ccc(OCC)cc2)cc1
InChIInChI=1S/C26H28O/c1-3-5-6-9-12-23-15-17-24(18-16-23)13-10-7-8-11-14-25-19-21-26(22-20-25)27-4-2/h7-8,15-22H,3-6,9,12H2,1-2H3/b8-7+
InChIKeyALKOIYDYHQORIP-BQYQJAHWSA-N
XLogP6.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707
1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19425004
1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54469500
1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
CID 54147822
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene
CID 70371866
1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139767171
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 54285744

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene?
The IUPAC name of 1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene (CID 19424967) is 1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene.
What is the SMILES notation for 1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene?
The canonical SMILES for 1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene is CCCCCCc1ccc(C#C/C=C/C#Cc2ccc(OCC)cc2)cc1.
What is the InChIKey of 1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene?
The InChIKey is ALKOIYDYHQORIP-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H28O/c1-3-5-6-9-12-23-15-17-24(18-16-23)13-10-7-8-11-14-25-19-21-26(22-20-25)27-4-2/h7-8,15-22H,3-6,9,12H2,1-2H3/b8-7+.
What are the key properties of 1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene?
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene has a molecular weight of 356.51 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene is sourced from PubChem (CID 19424967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).