dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate

C11H16O7 — CID 76566249

IUPACdimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate
SMILESCOCC(OC)=C(C(=O)CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O7/c1-15-6-8(16-2)10(11(14)18-4)7(12)5-9(13)17-3/h5-6H2,1-4H3
InChIKeyHCRRKMUFDVYCHD-UHFFFAOYSA-N
MW260.24 g/mol
LogP-0.16
Rot. Bonds7

About dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate

dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate (PubChem CID 76566249) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate.

Molecular Properties

Compound Namedimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate
PubChem CID76566249
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Namedimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate
SMILESCOCC(OC)=C(C(=O)CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O7/c1-15-6-8(16-2)10(11(14)18-4)7(12)5-9(13)17-3/h5-6H2,1-4H3
InChIKeyHCRRKMUFDVYCHD-UHFFFAOYSA-N
XLogP-0.16
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate 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 dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate?
The IUPAC name of dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate (CID 76566249) is dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate.
What is the SMILES notation for dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate?
The canonical SMILES for dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate is COCC(OC)=C(C(=O)CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate?
The InChIKey is HCRRKMUFDVYCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c1-15-6-8(16-2)10(11(14)18-4)7(12)5-9(13)17-3/h5-6H2,1-4H3.
What are the key properties of dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate?
dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate has a molecular weight of 260.24 g/mol, XLogP of -0.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,2-dimethoxyethylidene)-3-oxopentanedioate is sourced from PubChem (CID 76566249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).