1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene

C26H28 — CID 54147822

IUPAC1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCc1ccc(C#CC=CC#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C26H28/c1-3-5-8-12-24-19-21-26(22-20-24)14-10-7-6-9-13-25-17-15-23(11-4-2)16-18-25/h6-7,15-22H,3-5,8,11-12H2,1-2H3
InChIKeyOFPWVIJFAIKJSW-UHFFFAOYSA-N
MW340.51 g/mol
LogP6.33
Rot. Bonds6

About 1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene

1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene (PubChem CID 54147822) has the molecular formula C26H28 and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
PubChem CID54147822
Molecular FormulaC26H28
Molecular Weight340.51 g/mol
Exact Mass340.22
IUPAC Name1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCc1ccc(C#CC=CC#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C26H28/c1-3-5-8-12-24-19-21-26(22-20-24)14-10-7-6-9-13-25-17-15-23(11-4-2)16-18-25/h6-7,15-22H,3-5,8,11-12H2,1-2H3
InChIKeyOFPWVIJFAIKJSW-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.33
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-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19425004
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54469500
1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
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
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 54128812
1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 19424947
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene?
The IUPAC name of 1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene (CID 54147822) is 1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene.
What is the SMILES notation for 1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene?
The canonical SMILES for 1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene is CCCCCc1ccc(C#CC=CC#Cc2ccc(CCC)cc2)cc1.
What is the InChIKey of 1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene?
The InChIKey is OFPWVIJFAIKJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28/c1-3-5-8-12-24-19-21-26(22-20-24)14-10-7-6-9-13-25-17-15-23(11-4-2)16-18-25/h6-7,15-22H,3-5,8,11-12H2,1-2H3.
What are the key properties of 1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene?
1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene has a molecular weight of 340.51 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene is sourced from PubChem (CID 54147822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).