diethyl propanedioate

C7H12O4 — CID 7761

IUPACdiethyl propanedioate
SMILESCCOC(=O)CC(=O)OCC
InChIInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
InChIKeyIYXGSMUGOJNHAZ-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.50
Rot. Bonds4

About diethyl propanedioate

diethyl propanedioate (PubChem CID 7761) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is diethyl propanedioate.

Molecular Properties

Compound Namediethyl propanedioate
PubChem CID7761
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namediethyl propanedioate
SMILESCCOC(=O)CC(=O)OCC
InChIInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
InChIKeyIYXGSMUGOJNHAZ-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl propanedioate?
The IUPAC name of diethyl propanedioate (CID 7761) is diethyl propanedioate.
What is the SMILES notation for diethyl propanedioate?
The canonical SMILES for diethyl propanedioate is CCOC(=O)CC(=O)OCC.
What is the InChIKey of diethyl propanedioate?
The InChIKey is IYXGSMUGOJNHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3.
What are the key properties of diethyl propanedioate?
diethyl propanedioate has a molecular weight of 160.17 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl propanedioate is sourced from PubChem (CID 7761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).