bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate

C22H36O4 — CID 67386864

IUPACbis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate
SMILESCC1(OC(=O)C2CCCCC2C(=O)OC2(C)CCCCC2)CCCCC1
InChIInChI=1S/C22H36O4/c1-21(13-7-3-8-14-21)25-19(23)17-11-5-6-12-18(17)20(24)26-22(2)15-9-4-10-16-22/h17-18H,3-16H2,1-2H3
InChIKeyNIEGHGYTKWFAEY-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.32
Rot. Bonds4

About bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate

bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate (PubChem CID 67386864) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate
PubChem CID67386864
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namebis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate
SMILESCC1(OC(=O)C2CCCCC2C(=O)OC2(C)CCCCC2)CCCCC1
InChIInChI=1S/C22H36O4/c1-21(13-7-3-8-14-21)25-19(23)17-11-5-6-12-18(17)20(24)26-22(2)15-9-4-10-16-22/h17-18H,3-16H2,1-2H3
InChIKeyNIEGHGYTKWFAEY-UHFFFAOYSA-N
XLogP5.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate (CID 67386864) is bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate is CC1(OC(=O)C2CCCCC2C(=O)OC2(C)CCCCC2)CCCCC1.
What is the InChIKey of bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is NIEGHGYTKWFAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-21(13-7-3-8-14-21)25-19(23)17-11-5-6-12-18(17)20(24)26-22(2)15-9-4-10-16-22/h17-18H,3-16H2,1-2H3.
What are the key properties of bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate?
bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 364.53 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 67386864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).