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

C26H28O — CID 54469500

IUPAC1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCc1ccc(C#CC=CC#Cc2ccc(OCCC)cc2)cc1
InChIInChI=1S/C26H28O/c1-3-5-8-11-23-14-16-24(17-15-23)12-9-6-7-10-13-25-18-20-26(21-19-25)27-22-4-2/h6-7,14-21H,3-5,8,11,22H2,1-2H3
InChIKeyXHHHUKBXKMEPIQ-UHFFFAOYSA-N
MW356.51 g/mol
LogP6.17
Rot. Bonds7

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

1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene (PubChem CID 54469500) has the molecular formula C26H28O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
PubChem CID54469500
Molecular FormulaC26H28O
Molecular Weight356.51 g/mol
Exact Mass356.21
IUPAC Name1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCc1ccc(C#CC=CC#Cc2ccc(OCCC)cc2)cc1
InChIInChI=1S/C26H28O/c1-3-5-8-11-23-14-16-24(17-15-23)12-9-6-7-10-13-25-18-20-26(21-19-25)27-22-4-2/h6-7,14-21H,3-5,8,11,22H2,1-2H3
InChIKeyXHHHUKBXKMEPIQ-UHFFFAOYSA-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-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19425004
1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424940
1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
CID 54147822
1-hexoxy-4-pentylbenzene
CID 54277450
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657156
1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
CID 101387982
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The IUPAC name of 1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene (CID 54469500) is 1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene.
What is the SMILES notation for 1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The canonical SMILES for 1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene is CCCCCc1ccc(C#CC=CC#Cc2ccc(OCCC)cc2)cc1.
What is the InChIKey of 1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The InChIKey is XHHHUKBXKMEPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O/c1-3-5-8-11-23-14-16-24(17-15-23)12-9-6-7-10-13-25-18-20-26(21-19-25)27-22-4-2/h6-7,14-21H,3-5,8,11,22H2,1-2H3.
What are the key properties of 1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene?
1-pentyl-4-[6-(4-propoxyphenyl)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-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene is sourced from PubChem (CID 54469500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).