(4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate

C29H48O2 — CID 59938787

IUPAC(4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
SMILESCC1CCC(OC(=O)C2CCC(/C=C/C3CCC(C4CCC(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C29H48O2/c1-21-3-13-25(14-4-21)26-15-9-23(10-16-26)7-8-24-11-17-27(18-12-24)29(30)31-28-19-5-22(2)6-20-28/h7-8,21-28H,3-6,9-20H2,1-2H3/b8-7+
InChIKeyJWIDRHHWZYPRBS-BQYQJAHWSA-N
MW428.70 g/mol
LogP8.10
Rot. Bonds5

About (4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate

(4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate (PubChem CID 59938787) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
PubChem CID59938787
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name(4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
SMILESCC1CCC(OC(=O)C2CCC(/C=C/C3CCC(C4CCC(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C29H48O2/c1-21-3-13-25(14-4-21)26-15-9-23(10-16-26)7-8-24-11-17-27(18-12-24)29(30)31-28-19-5-22(2)6-20-28/h7-8,21-28H,3-6,9-20H2,1-2H3/b8-7+
InChIKeyJWIDRHHWZYPRBS-BQYQJAHWSA-N
XLogP8.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 20730861
(3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 59929179
(4-methylcyclohexyl) 4-(cyclohexanecarbonyloxy)cyclohexane-1-carboxylate
CID 58650724
(4-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate;(4-methylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 159023786
[4-(4-methylcyclohexyl)cyclohexyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexane;1-methyl-4-[4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexyl]cyclohexane;molecular hydrogen
CID 159848305
CID 59881533
CID 59881533
cyclopropyl cyclopropanecarboxylate
CID 54407874
[4-[4-(4-methylcyclohexanecarbonyl)oxycyclohexyl]cyclohexyl] 4-(methoxymethyl)cycloheptane-1-carboxylate
CID 144611952
methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
CID 54244189
[4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate
CID 58555540
[2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate
CID 21359941
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate (CID 59938787) is (4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate is CC1CCC(OC(=O)C2CCC(/C=C/C3CCC(C4CCC(C)CC4)CC3)CC2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate?
The InChIKey is JWIDRHHWZYPRBS-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H48O2/c1-21-3-13-25(14-4-21)26-15-9-23(10-16-26)7-8-24-11-17-27(18-12-24)29(30)31-28-19-5-22(2)6-20-28/h7-8,21-28H,3-6,9-20H2,1-2H3/b8-7+.
What are the key properties of (4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate?
(4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate has a molecular weight of 428.70 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59938787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).