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

C31H44O — CID 19424848

IUPAC1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCCCOc1ccc(C#C/C=C/C#CC2CCC(CCCCCC)CC2)cc1
InChIInChI=1S/C31H44O/c1-3-5-7-11-15-27-32-31-25-23-30(24-26-31)18-14-10-9-13-17-29-21-19-28(20-22-29)16-12-8-6-4-2/h9-10,23-26,28-29H,3-8,11-12,15-16,19-22,27H2,1-2H3/b10-9+
InChIKeyDJOFYBATCAFTRK-MDZDMXLPSA-N
MW432.69 g/mol
LogP8.72
Rot. Bonds12

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

1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene (PubChem CID 19424848) has the molecular formula C31H44O and a molecular weight of 432.69 g/mol. Its IUPAC name is 1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene.

Molecular Properties

Compound Name1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
PubChem CID19424848
Molecular FormulaC31H44O
Molecular Weight432.69 g/mol
Exact Mass432.34
IUPAC Name1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCCCOc1ccc(C#C/C=C/C#CC2CCC(CCCCCC)CC2)cc1
InChIInChI=1S/C31H44O/c1-3-5-7-11-15-27-32-31-25-23-30(24-26-31)18-14-10-9-13-17-29-21-19-28(20-22-29)16-12-8-6-4-2/h9-10,23-26,28-29H,3-8,11-12,15-16,19-22,27H2,1-2H3/b10-9+
InChIKeyDJOFYBATCAFTRK-MDZDMXLPSA-N
XLogP8.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 58.72
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-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 54285744
1-pentyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858
1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19425017
1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 19424947
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene
CID 57314707
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657314
1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424985
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene?
The IUPAC name of 1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene (CID 19424848) is 1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene.
What is the SMILES notation for 1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene?
The canonical SMILES for 1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene is CCCCCCCOc1ccc(C#C/C=C/C#CC2CCC(CCCCCC)CC2)cc1.
What is the InChIKey of 1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene?
The InChIKey is DJOFYBATCAFTRK-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H44O/c1-3-5-7-11-15-27-32-31-25-23-30(24-26-31)18-14-10-9-13-17-29-21-19-28(20-22-29)16-12-8-6-4-2/h9-10,23-26,28-29H,3-8,11-12,15-16,19-22,27H2,1-2H3/b10-9+.
What are the key properties of 1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene?
1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene has a molecular weight of 432.69 g/mol, XLogP of 8.72, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene is sourced from PubChem (CID 19424848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).