1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene

C22H28 — CID 18657288

IUPAC1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene
SMILESC=CCC1CCC(/C=C/C#Cc2ccc(CCC)cc2)CC1
InChIInChI=1S/C22H28/c1-3-7-19-11-15-21(16-12-19)9-5-6-10-22-17-13-20(8-4-2)14-18-22/h3,5,9,13-14,17-19,21H,1,4,7-8,11-12,15-16H2,2H3/b9-5+
InChIKeyKTPMYAYNCGLOFR-WEVVVXLNSA-N
MW292.47 g/mol
LogP5.93
Rot. Bonds5

About 1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene

1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene (PubChem CID 18657288) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene
PubChem CID18657288
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene
SMILESC=CCC1CCC(/C=C/C#Cc2ccc(CCC)cc2)CC1
InChIInChI=1S/C22H28/c1-3-7-19-11-15-21(16-12-19)9-5-6-10-22-17-13-20(8-4-2)14-18-22/h3,5,9,13-14,17-19,21H,1,4,7-8,11-12,15-16H2,2H3/b9-5+
InChIKeyKTPMYAYNCGLOFR-WEVVVXLNSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-[4-[(E)-but-1-enyl]cyclohexyl]but-3-en-1-ynyl]-4-propylbenzene
CID 154421723
1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657204
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205
1-[(E)-6-(4-ethylcyclohexyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 19424964
1-fluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657234
1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657209
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-methoxy-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657244
4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657173

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene?
The IUPAC name of 1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene (CID 18657288) is 1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene.
What is the SMILES notation for 1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene?
The canonical SMILES for 1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene is C=CCC1CCC(/C=C/C#Cc2ccc(CCC)cc2)CC1.
What is the InChIKey of 1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene?
The InChIKey is KTPMYAYNCGLOFR-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H28/c1-3-7-19-11-15-21(16-12-19)9-5-6-10-22-17-13-20(8-4-2)14-18-22/h3,5,9,13-14,17-19,21H,1,4,7-8,11-12,15-16H2,2H3/b9-5+.
What are the key properties of 1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene?
1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene has a molecular weight of 292.47 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene is sourced from PubChem (CID 18657288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).