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

C24H40O4 — CID 67386872

IUPACbis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
SMILESCCC1(OC(=O)C2CCCCC2C(=O)OC2(CC)CCCCC2)CCCCC1
InChIInChI=1S/C24H40O4/c1-3-23(15-9-5-10-16-23)27-21(25)19-13-7-8-14-20(19)22(26)28-24(4-2)17-11-6-12-18-24/h19-20H,3-18H2,1-2H3
InChIKeyKEEBUTFMPZERCP-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.11
Rot. Bonds6

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

bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate (PubChem CID 67386872) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
PubChem CID67386872
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Namebis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
SMILESCCC1(OC(=O)C2CCCCC2C(=O)OC2(CC)CCCCC2)CCCCC1
InChIInChI=1S/C24H40O4/c1-3-23(15-9-5-10-16-23)27-21(25)19-13-7-8-14-20(19)22(26)28-24(4-2)17-11-6-12-18-24/h19-20H,3-18H2,1-2H3
InChIKeyKEEBUTFMPZERCP-UHFFFAOYSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate (CID 67386872) is bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate is CCC1(OC(=O)C2CCCCC2C(=O)OC2(CC)CCCCC2)CCCCC1.
What is the InChIKey of bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is KEEBUTFMPZERCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-3-23(15-9-5-10-16-23)27-21(25)19-13-7-8-14-20(19)22(26)28-24(4-2)17-11-6-12-18-24/h19-20H,3-18H2,1-2H3.
What are the key properties of bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate?
bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 392.58 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 67386872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).