1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene

C21H28 — CID 139750856

IUPAC1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene
SMILESCC/C=C/c1ccc(C#CC2CCC(CCC)CC2)cc1
InChIInChI=1S/C21H28/c1-3-5-7-19-10-14-21(15-11-19)17-16-20-12-8-18(6-4-2)9-13-20/h5,7,10-11,14-15,18,20H,3-4,6,8-9,12-13H2,1-2H3/b7-5+
InChIKeySLDZDUWOFWONSU-FNORWQNLSA-N
MW280.46 g/mol
LogP6.07
Rot. Bonds4

About 1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene

1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene (PubChem CID 139750856) has the molecular formula C21H28 and a molecular weight of 280.46 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene
PubChem CID139750856
Molecular FormulaC21H28
Molecular Weight280.46 g/mol
Exact Mass280.22
IUPAC Name1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene
SMILESCC/C=C/c1ccc(C#CC2CCC(CCC)CC2)cc1
InChIInChI=1S/C21H28/c1-3-5-7-19-10-14-21(15-11-19)17-16-20-12-8-18(6-4-2)9-13-20/h5,7,10-11,14-15,18,20H,3-4,6,8-9,12-13H2,1-2H3/b7-5+
InChIKeySLDZDUWOFWONSU-FNORWQNLSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.46
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376296
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787862
4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 70383381
1-[(E)-pent-1-enyl]-4-[2-[2-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 22922851
2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19984733
2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
CID 167218017
1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19425017
1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
CID 145484566
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene
CID 139788019
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983999

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene?
The IUPAC name of 1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene (CID 139750856) is 1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene.
What is the SMILES notation for 1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene?
The canonical SMILES for 1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene is CC/C=C/c1ccc(C#CC2CCC(CCC)CC2)cc1.
What is the InChIKey of 1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene?
The InChIKey is SLDZDUWOFWONSU-FNORWQNLSA-N. The full InChI is InChI=1S/C21H28/c1-3-5-7-19-10-14-21(15-11-19)17-16-20-12-8-18(6-4-2)9-13-20/h5,7,10-11,14-15,18,20H,3-4,6,8-9,12-13H2,1-2H3/b7-5+.
What are the key properties of 1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene?
1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene has a molecular weight of 280.46 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enyl]-4-[2-(4-propylcyclohexyl)ethynyl]benzene is sourced from PubChem (CID 139750856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).