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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Related Compounds

(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971
2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061814
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386864
(1-ethylcyclohexyl) 5,6-dimethylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 59130084
(1-ethylcyclopentyl) bicyclo[2.2.1]hept-4-ene-2-carboxylate
CID 18513437
(1-ethylcyclohexyl) methyl carbonate
CID 59539840
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150
2-(1-methylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
CID 67386865
(1-ethylcyclopentyl) methyl carbonate
CID 59539839
1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372407

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).