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

C28H34 — CID 18657209

IUPAC1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
SMILESCCCCc1ccc(C2CCC(/C=C/C#Cc3ccc(CC)cc3)CC2)cc1
InChIInChI=1S/C28H34/c1-3-5-8-24-15-19-27(20-16-24)28-21-17-26(18-22-28)10-7-6-9-25-13-11-23(4-2)12-14-25/h7,10-16,19-20,26,28H,3-5,8,17-18,21-22H2,1-2H3/b10-7+
InChIKeyDOWYBNLKNPRJHJ-JXMROGBWSA-N
MW370.58 g/mol
LogP7.47
Rot. Bonds6

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

1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene (PubChem CID 18657209) has the molecular formula C28H34 and a molecular weight of 370.58 g/mol. Its IUPAC name is 1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
PubChem CID18657209
Molecular FormulaC28H34
Molecular Weight370.58 g/mol
Exact Mass370.27
IUPAC Name1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
SMILESCCCCc1ccc(C2CCC(/C=C/C#Cc3ccc(CC)cc3)CC2)cc1
InChIInChI=1S/C28H34/c1-3-5-8-24-15-19-27(20-16-24)28-21-17-26(18-22-28)10-7-6-9-25-13-11-23(4-2)12-14-25/h7,10-16,19-20,26,28H,3-5,8,17-18,21-22H2,1-2H3/b10-7+
InChIKeyDOWYBNLKNPRJHJ-JXMROGBWSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.47
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-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294
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-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657214
1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657401
4-[4-[4-(4-ethylphenyl)cyclohexyl]but-3-en-1-ynyl]-1,2-difluorobenzene
CID 54248384
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205
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
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
1-[(E)-4-[4-[(E)-but-1-enyl]cyclohexyl]but-3-en-1-ynyl]-4-propylbenzene
CID 154421723

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene?
The IUPAC name of 1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene (CID 18657209) is 1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene.
What is the SMILES notation for 1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene?
The canonical SMILES for 1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene is CCCCc1ccc(C2CCC(/C=C/C#Cc3ccc(CC)cc3)CC2)cc1.
What is the InChIKey of 1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene?
The InChIKey is DOWYBNLKNPRJHJ-JXMROGBWSA-N. The full InChI is InChI=1S/C28H34/c1-3-5-8-24-15-19-27(20-16-24)28-21-17-26(18-22-28)10-7-6-9-25-13-11-23(4-2)12-14-25/h7,10-16,19-20,26,28H,3-5,8,17-18,21-22H2,1-2H3/b10-7+.
What are the key properties of 1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene?
1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene has a molecular weight of 370.58 g/mol, XLogP of 7.47, 6 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-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene is sourced from PubChem (CID 18657209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).