1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene

C26H40 — CID 54434851

IUPAC1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene
SMILESC/C=C/CCC1CCC(C2CCC(c3cc(C)c(C)c(C)c3)CC2)CC1
InChIInChI=1S/C26H40/c1-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-19(2)21(4)20(3)18-26/h5-6,17-18,22-25H,7-16H2,1-4H3/b6-5+
InChIKeyWJZZYYZIHUYCRX-AATRIKPKSA-N
MW352.61 g/mol
LogP8.05
Rot. Bonds5

About 1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene

1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 54434851) has the molecular formula C26H40 and a molecular weight of 352.61 g/mol. Its IUPAC name is 1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene
PubChem CID54434851
Molecular FormulaC26H40
Molecular Weight352.61 g/mol
Exact Mass352.31
IUPAC Name1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene
SMILESC/C=C/CCC1CCC(C2CCC(c3cc(C)c(C)c(C)c3)CC2)CC1
InChIInChI=1S/C26H40/c1-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-19(2)21(4)20(3)18-26/h5-6,17-18,22-25H,7-16H2,1-4H3/b6-5+
InChIKeyWJZZYYZIHUYCRX-AATRIKPKSA-N
XLogP8.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 58.05
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

1,2,3-trimethyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20683489
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20654096
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
2-[4-(4-methylphenyl)cyclohexyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869936
1-methyl-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 18341909
1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 23569878
N-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]aniline
CID 145235011
ethane;1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 90851884
1,3-difluoro-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
CID 58698259
methane;1-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane
CID 145124798
1,2,3-trimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]benzene;1,2,3-trimethyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54517102
5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine
CID 160521373

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene (CID 54434851) is 1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene is C/C=C/CCC1CCC(C2CCC(c3cc(C)c(C)c(C)c3)CC2)CC1.
What is the InChIKey of 1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene?
The InChIKey is WJZZYYZIHUYCRX-AATRIKPKSA-N. The full InChI is InChI=1S/C26H40/c1-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-19(2)21(4)20(3)18-26/h5-6,17-18,22-25H,7-16H2,1-4H3/b6-5+.
What are the key properties of 1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene?
1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 352.61 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 54434851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).