diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate

C22H30O8 — CID 2868100

IUPACdiethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)CCc1cc(C(=O)OCC)c(CCC(=O)OCC)cc1C(=O)OCC
InChIInChI=1S/C22H30O8/c1-5-27-19(23)11-9-15-13-18(22(26)30-8-4)16(10-12-20(24)28-6-2)14-17(15)21(25)29-7-3/h13-14H,5-12H2,1-4H3
InChIKeyNTRSLKIMHCXYPU-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.03
Rot. Bonds12

About diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate

diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate (PubChem CID 2868100) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate
PubChem CID2868100
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Namediethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)CCc1cc(C(=O)OCC)c(CCC(=O)OCC)cc1C(=O)OCC
InChIInChI=1S/C22H30O8/c1-5-27-19(23)11-9-15-13-18(22(26)30-8-4)16(10-12-20(24)28-6-2)14-17(15)21(25)29-7-3/h13-14H,5-12H2,1-4H3
InChIKeyNTRSLKIMHCXYPU-UHFFFAOYSA-N
XLogP3.03
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate 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 diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate (CID 2868100) is diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate is CCOC(=O)CCc1cc(C(=O)OCC)c(CCC(=O)OCC)cc1C(=O)OCC.
What is the InChIKey of diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate?
The InChIKey is NTRSLKIMHCXYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8/c1-5-27-19(23)11-9-15-13-18(22(26)30-8-4)16(10-12-20(24)28-6-2)14-17(15)21(25)29-7-3/h13-14H,5-12H2,1-4H3.
What are the key properties of diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate?
diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate has a molecular weight of 422.47 g/mol, XLogP of 3.03, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 2868100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).