diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate

C29H52O4 — CID 158728677

IUPACdiethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate
SMILESCCCC(CC)CC1CCC(CC2CCC(CC(CC(=O)OCC)C(=O)OCC)CC2)CC1
InChIInChI=1S/C29H52O4/c1-5-9-22(6-2)18-23-10-12-24(13-11-23)19-25-14-16-26(17-15-25)20-27(29(31)33-8-4)21-28(30)32-7-3/h22-27H,5-21H2,1-4H3
InChIKeyUJCFLXQPSLFOHG-UHFFFAOYSA-N
MW464.73 g/mol
LogP7.73
Rot. Bonds14

About diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate

diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate (PubChem CID 158728677) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate
PubChem CID158728677
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Namediethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate
SMILESCCCC(CC)CC1CCC(CC2CCC(CC(CC(=O)OCC)C(=O)OCC)CC2)CC1
InChIInChI=1S/C29H52O4/c1-5-9-22(6-2)18-23-10-12-24(13-11-23)19-25-14-16-26(17-15-25)20-27(29(31)33-8-4)21-28(30)32-7-3/h22-27H,5-21H2,1-4H3
InChIKeyUJCFLXQPSLFOHG-UHFFFAOYSA-N
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate with MolForge

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Related Compounds

tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;diethyl 2-[[4-[[4-(2-acetyl-4-oxopentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate;diethyl 2-[[4-[[4-(2-acetyl-4-oxopentyl)-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]methyl]butanedioate;formaldehyde
CID 157484688
diethyl 2-(2-ethylpentyl)propanedioate
CID 174912897
diethyl 2-propylbutanedioate;N-ethylethanamine
CID 174714247
ethyl 3-ethyl-4,5-dioxopentanoate
CID 166091385
5-(cyclopropylmethyl)-2-methyloctan-4-one
CID 59143682
ethyl 2-ethyl-5-(4-hydroxycyclohexyl)-4-methylpentanoate
CID 131972278
diethyl 3-oxaldehydoylpentanedioate
CID 12902392
diethyl 2-(3-aminopropyl)butanedioate
CID 90300606
diethyl 2-octylbutanedioate
CID 15054026
2-(cyclopropylmethyl)pentylcyclobutane
CID 57282892
ethyl (2S)-2-amino-3,3-dicyclopropylpropanoate
CID 166888475

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate?
The IUPAC name of diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate (CID 158728677) is diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate.
What is the SMILES notation for diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate?
The canonical SMILES for diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate is CCCC(CC)CC1CCC(CC2CCC(CC(CC(=O)OCC)C(=O)OCC)CC2)CC1.
What is the InChIKey of diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate?
The InChIKey is UJCFLXQPSLFOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O4/c1-5-9-22(6-2)18-23-10-12-24(13-11-23)19-25-14-16-26(17-15-25)20-27(29(31)33-8-4)21-28(30)32-7-3/h22-27H,5-21H2,1-4H3.
What are the key properties of diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate?
diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate has a molecular weight of 464.73 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate is sourced from PubChem (CID 158728677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).