diethyl 2-methyl-4-oxopent-2-enedioate

C10H14O5 — CID 171390664

IUPACdiethyl 2-methyl-4-oxopent-2-enedioate
SMILESCCOC(=O)C(=O)C=C(C)C(=O)OCC
InChIInChI=1S/C10H14O5/c1-4-14-9(12)7(3)6-8(11)10(13)15-5-2/h6H,4-5H2,1-3H3
InChIKeyRJZVTTYWVWVPSF-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.63
Rot. Bonds5

About diethyl 2-methyl-4-oxopent-2-enedioate

diethyl 2-methyl-4-oxopent-2-enedioate (PubChem CID 171390664) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is diethyl 2-methyl-4-oxopent-2-enedioate.

Molecular Properties

Compound Namediethyl 2-methyl-4-oxopent-2-enedioate
PubChem CID171390664
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namediethyl 2-methyl-4-oxopent-2-enedioate
SMILESCCOC(=O)C(=O)C=C(C)C(=O)OCC
InChIInChI=1S/C10H14O5/c1-4-14-9(12)7(3)6-8(11)10(13)15-5-2/h6H,4-5H2,1-3H3
InChIKeyRJZVTTYWVWVPSF-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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl 2-methyl-4-oxopent-2-enedioate 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

Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
diethyl (E)-4-oxopent-2-enedioate
CID 71484200
Di-O-acetylkojic acid
CID 96492
[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173441
Ethyl (2E)-2-methyl-4-oxopent-2-enoate
CID 11182735
[(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate
CID 44566756
Dimethyl 4-oxopent-2-enedioate
CID 11030285
6-Acetyl-4-methoxy-3-methylpyran-2-one
CID 15172623
(4-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate
CID 14545000
Ethyl 3-methyl-4-oxopent-2-enoate
CID 6393727
2-Pentenedioic acid, 2-methyl-, dimethyl ester
CID 5370324
ethyl 2-methyl-2(Z)-pentenoate
CID 12886691

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-4-oxopent-2-enedioate?
The IUPAC name of diethyl 2-methyl-4-oxopent-2-enedioate (CID 171390664) is diethyl 2-methyl-4-oxopent-2-enedioate.
What is the SMILES notation for diethyl 2-methyl-4-oxopent-2-enedioate?
The canonical SMILES for diethyl 2-methyl-4-oxopent-2-enedioate is CCOC(=O)C(=O)C=C(C)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-4-oxopent-2-enedioate?
The InChIKey is RJZVTTYWVWVPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-14-9(12)7(3)6-8(11)10(13)15-5-2/h6H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methyl-4-oxopent-2-enedioate?
diethyl 2-methyl-4-oxopent-2-enedioate 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-methyl-4-oxopent-2-enedioate is sourced from PubChem (CID 171390664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).