1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene

C31H34 — CID 139764887

IUPAC1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
SMILESC=CCCCCc1ccc(C#Cc2ccc(-c3ccc(CCCCC)cc3)cc2)cc1
InChIInChI=1S/C31H34/c1-3-5-7-9-11-26-12-14-28(15-13-26)16-17-29-20-24-31(25-21-29)30-22-18-27(19-23-30)10-8-6-4-2/h3,12-15,18-25H,1,4-11H2,2H3
InChIKeyLDSXFJGWFZOFPZ-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.38
Rot. Bonds10

About 1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene

1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene (PubChem CID 139764887) has the molecular formula C31H34 and a molecular weight of 406.61 g/mol. Its IUPAC name is 1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
PubChem CID139764887
Molecular FormulaC31H34
Molecular Weight406.61 g/mol
Exact Mass406.27
IUPAC Name1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
SMILESC=CCCCCc1ccc(C#Cc2ccc(-c3ccc(CCCCC)cc3)cc2)cc1
InChIInChI=1S/C31H34/c1-3-5-7-9-11-26-12-14-28(15-13-26)16-17-29-20-24-31(25-21-29)30-22-18-27(19-23-30)10-8-6-4-2/h3,12-15,18-25H,1,4-11H2,2H3
InChIKeyLDSXFJGWFZOFPZ-UHFFFAOYSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-4-hex-5-enylbenzene
CID 91529966
1-decyl-4-oct-7-enylbenzene
CID 91553239
1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139767171
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
CID 139787889
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-pent-4-enyl-4-(4-prop-1-ynylphenyl)benzene
CID 19781306
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-hex-5-enyl-4-(4-methylphenyl)benzene
CID 59812350
1-but-3-enyl-4-hexylbenzene
CID 91077567
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513

Frequently Asked Questions

What is the IUPAC name of 1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene (CID 139764887) is 1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene is C=CCCCCc1ccc(C#Cc2ccc(-c3ccc(CCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene?
The InChIKey is LDSXFJGWFZOFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34/c1-3-5-7-9-11-26-12-14-28(15-13-26)16-17-29-20-24-31(25-21-29)30-22-18-27(19-23-30)10-8-6-4-2/h3,12-15,18-25H,1,4-11H2,2H3.
What are the key properties of 1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene?
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene has a molecular weight of 406.61 g/mol, XLogP of 8.38, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 139764887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).