1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene

C31H40O — CID 18657156

IUPAC1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCCCOc1ccc(C2CCC(/C=C/C#Cc3ccc(CCCC)cc3)CC2)cc1
InChIInChI=1S/C31H40O/c1-3-5-9-25-32-31-23-21-30(22-24-31)29-19-17-28(18-20-29)12-8-7-11-27-15-13-26(14-16-27)10-6-4-2/h8,12-16,21-24,28-29H,3-6,9-10,17-20,25H2,1-2H3/b12-8+
InChIKeyMAFYKGCAISAJGJ-XYOKQWHBSA-N
MW428.66 g/mol
LogP8.48
Rot. Bonds10

About 1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene

1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene (PubChem CID 18657156) has the molecular formula C31H40O and a molecular weight of 428.66 g/mol. Its IUPAC name is 1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
PubChem CID18657156
Molecular FormulaC31H40O
Molecular Weight428.66 g/mol
Exact Mass428.31
IUPAC Name1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCCCOc1ccc(C2CCC(/C=C/C#Cc3ccc(CCCC)cc3)CC2)cc1
InChIInChI=1S/C31H40O/c1-3-5-9-25-32-31-23-21-30(22-24-31)29-19-17-28(18-20-29)12-8-7-11-27-15-13-26(14-16-27)10-6-4-2/h8,12-16,21-24,28-29H,3-6,9-10,17-20,25H2,1-2H3/b12-8+
InChIKeyMAFYKGCAISAJGJ-XYOKQWHBSA-N
XLogP8.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 58.48
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-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294
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-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657214
1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54283016
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707
1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657401
2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54307762
2-fluoro-4-[(E)-4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657103
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-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The IUPAC name of 1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene (CID 18657156) is 1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene is CCCCCOc1ccc(C2CCC(/C=C/C#Cc3ccc(CCCC)cc3)CC2)cc1.
What is the InChIKey of 1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The InChIKey is MAFYKGCAISAJGJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C31H40O/c1-3-5-9-25-32-31-23-21-30(22-24-31)29-19-17-28(18-20-29)12-8-7-11-27-15-13-26(14-16-27)10-6-4-2/h8,12-16,21-24,28-29H,3-6,9-10,17-20,25H2,1-2H3/b12-8+.
What are the key properties of 1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene has a molecular weight of 428.66 g/mol, XLogP of 8.48, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene is sourced from PubChem (CID 18657156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).