2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate

C14H16O6 — CID 6785

IUPAC2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate
SMILESCCOC(=O)COC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C14H16O6/c1-3-18-12(15)9-20-14(17)11-8-6-5-7-10(11)13(16)19-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyPZBLUWVMZMXIKZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.58
Rot. Bonds6

About 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate

2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate (PubChem CID 6785) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate
PubChem CID6785
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate
SMILESCCOC(=O)COC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C14H16O6/c1-3-18-12(15)9-20-14(17)11-8-6-5-7-10(11)13(16)19-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyPZBLUWVMZMXIKZ-UHFFFAOYSA-N
XLogP1.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-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 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate (CID 6785) is 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate is CCOC(=O)COC(=O)c1ccccc1C(=O)OCC.
What is the InChIKey of 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate?
The InChIKey is PZBLUWVMZMXIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-3-18-12(15)9-20-14(17)11-8-6-5-7-10(11)13(16)19-4-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate?
2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate has a molecular weight of 280.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).