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

C31H38 — CID 19425004

IUPAC1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCCCc1ccc(C#C/C=C/C#Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C31H38/c1-3-5-7-9-13-17-29-24-26-31(27-25-29)19-15-11-10-14-18-30-22-20-28(21-23-30)16-12-8-6-4-2/h10-11,20-27H,3-9,12-13,16-17H2,1-2H3/b11-10+
InChIKeyAACVIMKNBKJXEV-ZHACJKMWSA-N
MW410.65 g/mol
LogP8.28
Rot. Bonds11

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

1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene (PubChem CID 19425004) has the molecular formula C31H38 and a molecular weight of 410.65 g/mol. Its IUPAC name is 1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene.

Molecular Properties

Compound Name1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
PubChem CID19425004
Molecular FormulaC31H38
Molecular Weight410.65 g/mol
Exact Mass410.30
IUPAC Name1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCCCc1ccc(C#C/C=C/C#Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C31H38/c1-3-5-7-9-13-17-29-24-26-31(27-25-29)19-15-11-10-14-18-30-22-20-28(21-23-30)16-12-8-6-4-2/h10-11,20-27H,3-9,12-13,16-17H2,1-2H3/b11-10+
InChIKeyAACVIMKNBKJXEV-ZHACJKMWSA-N
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 58.28
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'}

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Related Compounds

1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
CID 54147822
1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54469500
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 19424947
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
1-pentyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene?
The IUPAC name of 1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene (CID 19425004) is 1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene.
What is the SMILES notation for 1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene?
The canonical SMILES for 1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene is CCCCCCCc1ccc(C#C/C=C/C#Cc2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene?
The InChIKey is AACVIMKNBKJXEV-ZHACJKMWSA-N. The full InChI is InChI=1S/C31H38/c1-3-5-7-9-13-17-29-24-26-31(27-25-29)19-15-11-10-14-18-30-22-20-28(21-23-30)16-12-8-6-4-2/h10-11,20-27H,3-9,12-13,16-17H2,1-2H3/b11-10+.
What are the key properties of 1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene?
1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene has a molecular weight of 410.65 g/mol, XLogP of 8.28, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene is sourced from PubChem (CID 19425004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).