diethyl 2-(ethoxymethylidene)propanedioate

C10H16O5 — CID 6871

IUPACdiethyl 2-(ethoxymethylidene)propanedioate
SMILESCCOC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H16O5/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3/h7H,4-6H2,1-3H3
InChIKeyLTMHNWPUDSTBKD-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.03
Rot. Bonds6

About diethyl 2-(ethoxymethylidene)propanedioate

diethyl 2-(ethoxymethylidene)propanedioate (PubChem CID 6871) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is diethyl 2-(ethoxymethylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(ethoxymethylidene)propanedioate
PubChem CID6871
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namediethyl 2-(ethoxymethylidene)propanedioate
SMILESCCOC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H16O5/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3/h7H,4-6H2,1-3H3
InChIKeyLTMHNWPUDSTBKD-UHFFFAOYSA-N
XLogP1.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(ethoxymethylidene)propanedioate?
The IUPAC name of diethyl 2-(ethoxymethylidene)propanedioate (CID 6871) is diethyl 2-(ethoxymethylidene)propanedioate.
What is the SMILES notation for diethyl 2-(ethoxymethylidene)propanedioate?
The canonical SMILES for diethyl 2-(ethoxymethylidene)propanedioate is CCOC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(ethoxymethylidene)propanedioate?
The InChIKey is LTMHNWPUDSTBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3/h7H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(ethoxymethylidene)propanedioate?
diethyl 2-(ethoxymethylidene)propanedioate has a molecular weight of 216.23 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(ethoxymethylidene)propanedioate is sourced from PubChem (CID 6871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).