methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate

C21H36O2 — CID 54244189

IUPACmethyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C21H36O2/c1-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-13-20(14-12-19)21(22)23-2/h15-20H,3-14H2,1-2H3
InChIKeyQSBVOSUSWJCQLM-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.60
Rot. Bonds3

About methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate

methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 54244189) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID54244189
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Namemethyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C21H36O2/c1-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-13-20(14-12-19)21(22)23-2/h15-20H,3-14H2,1-2H3
InChIKeyQSBVOSUSWJCQLM-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 159746470
[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 20730861
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-[4-(methoxymethyl)cyclohexyl]cyclohexane-1-carboxylate
CID 70500440
(3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 59929179
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
ethenyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 157183095
methyl 4-fluorocyclohexane-1-carboxylate
CID 21281592
methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate
CID 18979612
methyl cyclobutanecarboxylate;hydrate
CID 175300594
(4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 59938787
CID 59881533
CID 59881533

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate (CID 54244189) is methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.
What is the InChIKey of methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is QSBVOSUSWJCQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-13-20(14-12-19)21(22)23-2/h15-20H,3-14H2,1-2H3.
What are the key properties of methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate?
methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 320.52 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54244189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).