1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene

C28H38 — CID 19424947

IUPAC1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
SMILESCCCCCCc1ccc(C#C/C=C/C#CC2CCC(CCCC)CC2)cc1
InChIInChI=1S/C28H38/c1-3-5-7-10-14-26-21-23-28(24-22-26)16-12-9-8-11-15-27-19-17-25(18-20-27)13-6-4-2/h8-9,21-25,27H,3-7,10,13-14,17-20H2,1-2H3/b9-8+
InChIKeyVUPADNIPQWWUHY-CMDGGOBGSA-N
MW374.61 g/mol
LogP7.72
Rot. Bonds8

About 1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene

1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene (PubChem CID 19424947) has the molecular formula C28H38 and a molecular weight of 374.61 g/mol. Its IUPAC name is 1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene.

Molecular Properties

Compound Name1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
PubChem CID19424947
Molecular FormulaC28H38
Molecular Weight374.61 g/mol
Exact Mass374.30
IUPAC Name1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
SMILESCCCCCCc1ccc(C#C/C=C/C#CC2CCC(CCCC)CC2)cc1
InChIInChI=1S/C28H38/c1-3-5-7-10-14-26-21-23-28(24-22-26)16-12-9-8-11-15-27-19-17-25(18-20-27)13-6-4-2/h8-9,21-25,27H,3-7,10,13-14,17-20H2,1-2H3/b9-8+
InChIKeyVUPADNIPQWWUHY-CMDGGOBGSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.72
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-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 54285744
1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424848
1-[(E)-6-(4-ethylcyclohexyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 19424964
1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19425004
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
CID 54147822
1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424985
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19425017

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene?
The IUPAC name of 1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene (CID 19424947) is 1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene.
What is the SMILES notation for 1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene?
The canonical SMILES for 1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene is CCCCCCc1ccc(C#C/C=C/C#CC2CCC(CCCC)CC2)cc1.
What is the InChIKey of 1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene?
The InChIKey is VUPADNIPQWWUHY-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H38/c1-3-5-7-10-14-26-21-23-28(24-22-26)16-12-9-8-11-15-27-19-17-25(18-20-27)13-6-4-2/h8-9,21-25,27H,3-7,10,13-14,17-20H2,1-2H3/b9-8+.
What are the key properties of 1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene?
1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene has a molecular weight of 374.61 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene is sourced from PubChem (CID 19424947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).