1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene

C28H36O — CID 57314707

IUPAC1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene
SMILESCCCCCCOc1ccc(-c2ccc(C#CC3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C28H36O/c1-3-5-6-7-22-29-28-20-18-27(19-21-28)26-16-14-25(15-17-26)13-12-24-10-8-23(4-2)9-11-24/h14-21,23-24H,3-11,22H2,1-2H3
InChIKeyFOZHOTKDXUJVSY-UHFFFAOYSA-N
MW388.60 g/mol
LogP7.88
Rot. Bonds8

About 1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene

1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene (PubChem CID 57314707) has the molecular formula C28H36O and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene.

Molecular Properties

Compound Name1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene
PubChem CID57314707
Molecular FormulaC28H36O
Molecular Weight388.60 g/mol
Exact Mass388.28
IUPAC Name1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene
SMILESCCCCCCOc1ccc(-c2ccc(C#CC3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C28H36O/c1-3-5-6-7-22-29-28-20-18-27(19-21-28)26-16-14-25(15-17-26)13-12-24-10-8-23(4-2)9-11-24/h14-21,23-24H,3-11,22H2,1-2H3
InChIKeyFOZHOTKDXUJVSY-UHFFFAOYSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 57.88
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-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424848
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 70383381
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500196
1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
CID 19984583

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene?
The IUPAC name of 1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene (CID 57314707) is 1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene.
What is the SMILES notation for 1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene?
The canonical SMILES for 1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene is CCCCCCOc1ccc(-c2ccc(C#CC3CCC(CC)CC3)cc2)cc1.
What is the InChIKey of 1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene?
The InChIKey is FOZHOTKDXUJVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O/c1-3-5-6-7-22-29-28-20-18-27(19-21-28)26-16-14-25(15-17-26)13-12-24-10-8-23(4-2)9-11-24/h14-21,23-24H,3-11,22H2,1-2H3.
What are the key properties of 1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene?
1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene has a molecular weight of 388.60 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene is sourced from PubChem (CID 57314707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).