1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene

C25H34O — CID 54117742

IUPAC1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene
SMILESCCOC1CCC(c2ccc(C#CC=CC3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C25H34O/c1-3-26-25-18-16-24(17-19-25)23-14-12-22(13-15-23)7-5-4-6-21-10-8-20(2)9-11-21/h4,6,12-15,20-21,24-25H,3,8-11,16-19H2,1-2H3
InChIKeyNLNNLADYQWZHJX-UHFFFAOYSA-N
MW350.55 g/mol
LogP6.48
Rot. Bonds4

About 1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene

1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene (PubChem CID 54117742) has the molecular formula C25H34O and a molecular weight of 350.55 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene
PubChem CID54117742
Molecular FormulaC25H34O
Molecular Weight350.55 g/mol
Exact Mass350.26
IUPAC Name1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene
SMILESCCOC1CCC(c2ccc(C#CC=CC3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C25H34O/c1-3-26-25-18-16-24(17-19-25)23-14-12-22(13-15-23)7-5-4-6-21-10-8-20(2)9-11-21/h4,6,12-15,20-21,24-25H,3,8-11,16-19H2,1-2H3
InChIKeyNLNNLADYQWZHJX-UHFFFAOYSA-N
XLogP6.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294
1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657214
1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657209
1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657314
1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657156
1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657401
1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54283016
4-[4-[4-(4-ethylphenyl)cyclohexyl]but-3-en-1-ynyl]-1,2-difluorobenzene
CID 54248384
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 58933295
1-[(E)-4-[4-[(E)-but-1-enyl]cyclohexyl]but-3-en-1-ynyl]-4-propylbenzene
CID 154421723
1-methoxy-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657244

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene?
The IUPAC name of 1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene (CID 54117742) is 1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene is CCOC1CCC(c2ccc(C#CC=CC3CCC(C)CC3)cc2)CC1.
What is the InChIKey of 1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene?
The InChIKey is NLNNLADYQWZHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O/c1-3-26-25-18-16-24(17-19-25)23-14-12-22(13-15-23)7-5-4-6-21-10-8-20(2)9-11-21/h4,6,12-15,20-21,24-25H,3,8-11,16-19H2,1-2H3.
What are the key properties of 1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene?
1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene has a molecular weight of 350.55 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene is sourced from PubChem (CID 54117742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).