1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene

C27H32 — CID 19043973

IUPAC1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene
SMILESCCCCCCc1ccc(/C=C/C#C/C=C/c2ccc(CCC)cc2)cc1
InChIInChI=1S/C27H32/c1-3-5-6-9-13-25-20-22-27(23-21-25)15-11-8-7-10-14-26-18-16-24(12-4-2)17-19-26/h10-11,14-23H,3-6,9,12-13H2,1-2H3/b14-10+,15-11+
InChIKeyCXGZVQDCNLAOEU-WFYKWJGLSA-N
MW356.55 g/mol
LogP7.49
Rot. Bonds9

About 1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene

1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene (PubChem CID 19043973) has the molecular formula C27H32 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene.

Molecular Properties

Compound Name1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene
PubChem CID19043973
Molecular FormulaC27H32
Molecular Weight356.55 g/mol
Exact Mass356.25
IUPAC Name1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene
SMILESCCCCCCc1ccc(/C=C/C#C/C=C/c2ccc(CCC)cc2)cc1
InChIInChI=1S/C27H32/c1-3-5-6-9-13-25-20-22-27(23-21-25)15-11-8-7-10-14-26-18-16-24(12-4-2)17-19-26/h10-11,14-23H,3-6,9,12-13H2,1-2H3/b14-10+,15-11+
InChIKeyCXGZVQDCNLAOEU-WFYKWJGLSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-hexylphenyl)prop-2-enenitrile
CID 169484163
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 54336276
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene
CID 54369370
1-decyl-4-hept-1-enylbenzene
CID 173045869
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
CID 54147822
3-(4-hexylphenyl)prop-2-en-1-ol
CID 169454033
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene?
The IUPAC name of 1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene (CID 19043973) is 1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene.
What is the SMILES notation for 1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene?
The canonical SMILES for 1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene is CCCCCCc1ccc(/C=C/C#C/C=C/c2ccc(CCC)cc2)cc1.
What is the InChIKey of 1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene?
The InChIKey is CXGZVQDCNLAOEU-WFYKWJGLSA-N. The full InChI is InChI=1S/C27H32/c1-3-5-6-9-13-25-20-22-27(23-21-25)15-11-8-7-10-14-26-18-16-24(12-4-2)17-19-26/h10-11,14-23H,3-6,9,12-13H2,1-2H3/b14-10+,15-11+.
What are the key properties of 1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene?
1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene has a molecular weight of 356.55 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene is sourced from PubChem (CID 19043973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).