diethyl 3-methylidene-2,4-dioxopentanedioate

C10H12O6 — CID 54229236

IUPACdiethyl 3-methylidene-2,4-dioxopentanedioate
SMILESC=C(C(=O)C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C10H12O6/c1-4-15-9(13)7(11)6(3)8(12)10(14)16-5-2/h3-5H2,1-2H3
InChIKeyQIBGIEBOSWNRQH-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.19
Rot. Bonds6

About diethyl 3-methylidene-2,4-dioxopentanedioate

diethyl 3-methylidene-2,4-dioxopentanedioate (PubChem CID 54229236) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is diethyl 3-methylidene-2,4-dioxopentanedioate.

Molecular Properties

Compound Namediethyl 3-methylidene-2,4-dioxopentanedioate
PubChem CID54229236
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namediethyl 3-methylidene-2,4-dioxopentanedioate
SMILESC=C(C(=O)C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C10H12O6/c1-4-15-9(13)7(11)6(3)8(12)10(14)16-5-2/h3-5H2,1-2H3
InChIKeyQIBGIEBOSWNRQH-UHFFFAOYSA-N
XLogP-0.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methylidene-2,4-dioxopentanedioate?
The IUPAC name of diethyl 3-methylidene-2,4-dioxopentanedioate (CID 54229236) is diethyl 3-methylidene-2,4-dioxopentanedioate.
What is the SMILES notation for diethyl 3-methylidene-2,4-dioxopentanedioate?
The canonical SMILES for diethyl 3-methylidene-2,4-dioxopentanedioate is C=C(C(=O)C(=O)OCC)C(=O)C(=O)OCC.
What is the InChIKey of diethyl 3-methylidene-2,4-dioxopentanedioate?
The InChIKey is QIBGIEBOSWNRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-4-15-9(13)7(11)6(3)8(12)10(14)16-5-2/h3-5H2,1-2H3.
What are the key properties of diethyl 3-methylidene-2,4-dioxopentanedioate?
diethyl 3-methylidene-2,4-dioxopentanedioate has a molecular weight of 228.20 g/mol, XLogP of -0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methylidene-2,4-dioxopentanedioate is sourced from PubChem (CID 54229236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).