2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid

C9H12O6 — CID 87124433

IUPAC2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid
SMILESC=C(C)C(=O)COC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-5(2)6(10)4-15-7(9(13)14)3-8(11)12/h7H,1,3-4H2,2H3,(H,11,12)(H,13,14)
InChIKeyUTDSQOISSIUHOA-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.08
Rot. Bonds7

About 2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid

2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid (PubChem CID 87124433) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid.

Molecular Properties

Compound Name2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid
PubChem CID87124433
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid
SMILESC=C(C)C(=O)COC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-5(2)6(10)4-15-7(9(13)14)3-8(11)12/h7H,1,3-4H2,2H3,(H,11,12)(H,13,14)
InChIKeyUTDSQOISSIUHOA-UHFFFAOYSA-N
XLogP0.08
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid 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 2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid?
The IUPAC name of 2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid (CID 87124433) is 2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid.
What is the SMILES notation for 2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid?
The canonical SMILES for 2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid is C=C(C)C(=O)COC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid?
The InChIKey is UTDSQOISSIUHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-5(2)6(10)4-15-7(9(13)14)3-8(11)12/h7H,1,3-4H2,2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid?
2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid has a molecular weight of 216.19 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxobut-3-enoxy)butanedioic acid is sourced from PubChem (CID 87124433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).