1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene

C25H36 — CID 163625490

IUPAC1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene
SMILESC=CCCC1CCC(/C=C/C2CCC(c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C25H36/c1-3-4-5-21-8-10-22(11-9-21)12-13-23-14-18-25(19-15-23)24-16-6-20(2)7-17-24/h3,6-7,12-13,16-17,21-23,25H,1,4-5,8-11,14-15,18-19H2,2H3/b13-12+
InChIKeyHRQKOLJRLXGMBJ-OUKQBFOZSA-N
MW336.56 g/mol
LogP7.60
Rot. Bonds6

About 1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene

1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene (PubChem CID 163625490) has the molecular formula C25H36 and a molecular weight of 336.56 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene
PubChem CID163625490
Molecular FormulaC25H36
Molecular Weight336.56 g/mol
Exact Mass336.28
IUPAC Name1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene
SMILESC=CCCC1CCC(/C=C/C2CCC(c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C25H36/c1-3-4-5-21-8-10-22(11-9-21)12-13-23-14-18-25(19-15-23)24-16-6-20(2)7-17-24/h3,6-7,12-13,16-17,21-23,25H,1,4-5,8-11,14-15,18-19H2,2H3/b13-12+
InChIKeyHRQKOLJRLXGMBJ-OUKQBFOZSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 18724321
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 144806030
1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 140998010
1-(4-but-3-enylcyclohexyl)-4-(4-methylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-(4-methylphenyl)benzene;1-methyl-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene;1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 161280634
2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869655
1-methyl-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 18341909
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 158251328
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 158284367
1-(4-ethenylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene
CID 59929165
1-(4-butylcyclohexyl)-4-[4-[2-(4-hept-6-enylcyclohexyl)ethenyl]phenyl]benzene
CID 59498984
1-(4-but-1-enylcyclohexyl)-4-methylbenzene
CID 123937808
1-[4-(4-but-3-enylcyclohexyl)phenyl]-4-methoxy-2,3-dimethylbenzene
CID 59288380

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene?
The IUPAC name of 1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene (CID 163625490) is 1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene.
What is the SMILES notation for 1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene?
The canonical SMILES for 1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene is C=CCCC1CCC(/C=C/C2CCC(c3ccc(C)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene?
The InChIKey is HRQKOLJRLXGMBJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H36/c1-3-4-5-21-8-10-22(11-9-21)12-13-23-14-18-25(19-15-23)24-16-6-20(2)7-17-24/h3,6-7,12-13,16-17,21-23,25H,1,4-5,8-11,14-15,18-19H2,2H3/b13-12+.
What are the key properties of 1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene?
1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene has a molecular weight of 336.56 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene is sourced from PubChem (CID 163625490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).