[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate

C27H46O2 — CID 20730861

IUPAC[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC2CCC(C3CCC(C4CCC(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C27H46O2/c1-19-3-7-21(8-4-19)22-11-13-23(14-12-22)24-15-17-26(18-16-24)29-27(28)25-9-5-20(2)6-10-25/h19-26H,3-18H2,1-2H3
InChIKeyMXIZEWLKLSUXCX-UHFFFAOYSA-N
MW402.66 g/mol
LogP7.55
Rot. Bonds4

About [4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate

[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 20730861) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is [4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
PubChem CID20730861
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC2CCC(C3CCC(C4CCC(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C27H46O2/c1-19-3-7-21(8-4-19)22-11-13-23(14-12-22)24-15-17-26(18-16-24)29-27(28)25-9-5-20(2)6-10-25/h19-26H,3-18H2,1-2H3
InChIKeyMXIZEWLKLSUXCX-UHFFFAOYSA-N
XLogP7.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate (CID 20730861) is [4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)OC2CCC(C3CCC(C4CCC(C)CC4)CC3)CC2)CC1.
What is the InChIKey of [4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is MXIZEWLKLSUXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-19-3-7-21(8-4-19)22-11-13-23(14-12-22)24-15-17-26(18-16-24)29-27(28)25-9-5-20(2)6-10-25/h19-26H,3-18H2,1-2H3.
What are the key properties of [4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate?
[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 402.66 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 20730861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).