diethyl 2-ethylidene-3-oxobutanedioate

C10H14O5 — CID 123295779

IUPACdiethyl 2-ethylidene-3-oxobutanedioate
SMILESCC=C(C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C10H14O5/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h4H,5-6H2,1-3H3
InChIKeyYFKDZPQNANSKNE-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.63
Rot. Bonds5

About diethyl 2-ethylidene-3-oxobutanedioate

diethyl 2-ethylidene-3-oxobutanedioate (PubChem CID 123295779) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is diethyl 2-ethylidene-3-oxobutanedioate.

Molecular Properties

Compound Namediethyl 2-ethylidene-3-oxobutanedioate
PubChem CID123295779
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namediethyl 2-ethylidene-3-oxobutanedioate
SMILESCC=C(C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C10H14O5/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h4H,5-6H2,1-3H3
InChIKeyYFKDZPQNANSKNE-UHFFFAOYSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-ethylidene-3-oxobutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
ethyl (2Z)-2-ethylidene-3-oxopentanoate
CID 58198751
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
ethyl 3-chloro-2,3-dioxopropanoate
CID 15149748
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
CID 159370772
CID 159370772
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
diethyl 2-(3-oxopropylidene)propanedioate
CID 24973386
diethyl 2-(ethylaminomethylidene)propanedioate
CID 13197984

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethylidene-3-oxobutanedioate?
The IUPAC name of diethyl 2-ethylidene-3-oxobutanedioate (CID 123295779) is diethyl 2-ethylidene-3-oxobutanedioate.
What is the SMILES notation for diethyl 2-ethylidene-3-oxobutanedioate?
The canonical SMILES for diethyl 2-ethylidene-3-oxobutanedioate is CC=C(C(=O)OCC)C(=O)C(=O)OCC.
What is the InChIKey of diethyl 2-ethylidene-3-oxobutanedioate?
The InChIKey is YFKDZPQNANSKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h4H,5-6H2,1-3H3.
What are the key properties of diethyl 2-ethylidene-3-oxobutanedioate?
diethyl 2-ethylidene-3-oxobutanedioate has a molecular weight of 214.22 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethylidene-3-oxobutanedioate is sourced from PubChem (CID 123295779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).