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

C29H36 — CID 18657294

IUPAC1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
SMILESCCCCc1ccc(C2CCC(/C=C/C#Cc3ccc(CCC)cc3)CC2)cc1
InChIInChI=1S/C29H36/c1-3-5-9-25-16-20-28(21-17-25)29-22-18-27(19-23-29)11-7-6-10-26-14-12-24(8-4-2)13-15-26/h7,11-17,20-21,27,29H,3-5,8-9,18-19,22-23H2,1-2H3/b11-7+
InChIKeyIKJWPPQCRRJMHM-YRNVUSSQSA-N
MW384.61 g/mol
LogP7.86
Rot. Bonds7

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

1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene (PubChem CID 18657294) has the molecular formula C29H36 and a molecular weight of 384.61 g/mol. Its IUPAC name is 1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
PubChem CID18657294
Molecular FormulaC29H36
Molecular Weight384.61 g/mol
Exact Mass384.28
IUPAC Name1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
SMILESCCCCc1ccc(C2CCC(/C=C/C#Cc3ccc(CCC)cc3)CC2)cc1
InChIInChI=1S/C29H36/c1-3-5-9-25-16-20-28(21-17-25)29-22-18-27(19-23-29)11-7-6-10-26-14-12-24(8-4-2)13-15-26/h7,11-17,20-21,27,29H,3-5,8-9,18-19,22-23H2,1-2H3/b11-7+
InChIKeyIKJWPPQCRRJMHM-YRNVUSSQSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 57.86
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

1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657209
1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657156
1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54283016
1-[(E)-4-[4-[(E)-but-1-enyl]cyclohexyl]but-3-en-1-ynyl]-4-propylbenzene
CID 154421723
2-fluoro-4-[(E)-4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657103
2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54307762
2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54427913
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657214
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene
CID 18657288
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene?
The IUPAC name of 1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene (CID 18657294) is 1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene.
What is the SMILES notation for 1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene?
The canonical SMILES for 1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene is CCCCc1ccc(C2CCC(/C=C/C#Cc3ccc(CCC)cc3)CC2)cc1.
What is the InChIKey of 1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene?
The InChIKey is IKJWPPQCRRJMHM-YRNVUSSQSA-N. The full InChI is InChI=1S/C29H36/c1-3-5-9-25-16-20-28(21-17-25)29-22-18-27(19-23-29)11-7-6-10-26-14-12-24(8-4-2)13-15-26/h7,11-17,20-21,27,29H,3-5,8-9,18-19,22-23H2,1-2H3/b11-7+.
What are the key properties of 1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene?
1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene has a molecular weight of 384.61 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene is sourced from PubChem (CID 18657294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).