dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate

C10H14O5 — CID 12813381

IUPACdimethyl 2-(2-methylidene-3-oxobutyl)propanedioate
SMILESC=C(CC(C(=O)OC)C(=O)OC)C(C)=O
InChIInChI=1S/C10H14O5/c1-6(7(2)11)5-8(9(12)14-3)10(13)15-4/h8H,1,5H2,2-4H3
InChIKeyFHCVEHSJEQVBFJ-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.48
Rot. Bonds5

About dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate

dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate (PubChem CID 12813381) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylidene-3-oxobutyl)propanedioate
PubChem CID12813381
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namedimethyl 2-(2-methylidene-3-oxobutyl)propanedioate
SMILESC=C(CC(C(=O)OC)C(=O)OC)C(C)=O
InChIInChI=1S/C10H14O5/c1-6(7(2)11)5-8(9(12)14-3)10(13)15-4/h8H,1,5H2,2-4H3
InChIKeyFHCVEHSJEQVBFJ-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate 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

dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate
CID 12754391
methyl 2-acetyl-4-methylideneheptanoate
CID 14194541
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
CID 14737677
dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate
CID 88938742
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
CID 44632245
1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate
CID 15370871
3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate
CID 101281396
dimethyl 2-fluoro-4-methylidenepentanedioate
CID 78093129
methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate
CID 10751049
dimethyl (2S)-2-fluoro-4-methylidenepentanedioate
CID 71512643

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate?
The IUPAC name of dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate (CID 12813381) is dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate is C=C(CC(C(=O)OC)C(=O)OC)C(C)=O.
What is the InChIKey of dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate?
The InChIKey is FHCVEHSJEQVBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(7(2)11)5-8(9(12)14-3)10(13)15-4/h8H,1,5H2,2-4H3.
What are the key properties of dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate?
dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate has a molecular weight of 214.22 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate is sourced from PubChem (CID 12813381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).