1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene

C22H30O — CID 54552723

IUPAC1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
SMILESCCCCOc1ccc(C#CC=CC2CCC(CC)CC2)cc1
InChIInChI=1S/C22H30O/c1-3-5-18-23-22-16-14-21(15-17-22)9-7-6-8-20-12-10-19(4-2)11-13-20/h6,8,14-17,19-20H,3-5,10-13,18H2,1-2H3
InChIKeyZLAWZSLGJKONEM-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.99
Rot. Bonds6

About 1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene

1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene (PubChem CID 54552723) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
PubChem CID54552723
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
SMILESCCCCOc1ccc(C#CC=CC2CCC(CC)CC2)cc1
InChIInChI=1S/C22H30O/c1-3-5-18-23-22-16-14-21(15-17-22)9-7-6-8-20-12-10-19(4-2)11-13-20/h6,8,14-17,19-20H,3-5,10-13,18H2,1-2H3
InChIKeyZLAWZSLGJKONEM-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.99
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-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657314
1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54231732
1-methoxy-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657244
1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657203
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404
1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657156
1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54336754
1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657214
4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657173
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205
1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene
CID 54202125
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene?
The IUPAC name of 1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene (CID 54552723) is 1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene is CCCCOc1ccc(C#CC=CC2CCC(CC)CC2)cc1.
What is the InChIKey of 1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene?
The InChIKey is ZLAWZSLGJKONEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c1-3-5-18-23-22-16-14-21(15-17-22)9-7-6-8-20-12-10-19(4-2)11-13-20/h6,8,14-17,19-20H,3-5,10-13,18H2,1-2H3.
What are the key properties of 1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene?
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene has a molecular weight of 310.48 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene is sourced from PubChem (CID 54552723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).