(E)-2-methylbut-2-enedioate

C5H4O4-2 — CID 7257940

IUPAC(E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+
InChIKeyHNEGQIOMVPPMNR-NSCUHMNNSA-L
MW128.08 g/mol
LogP-2.57
Rot. Bonds2

About (E)-2-methylbut-2-enedioate

(E)-2-methylbut-2-enedioate (PubChem CID 7257940) has the molecular formula C5H4O4-2 and a molecular weight of 128.08 g/mol. Its IUPAC name is (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name(E)-2-methylbut-2-enedioate
PubChem CID7257940
Molecular FormulaC5H4O4-2
Molecular Weight128.08 g/mol
Exact Mass128.01
IUPAC Name(E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+
InChIKeyHNEGQIOMVPPMNR-NSCUHMNNSA-L
XLogP-2.57
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.08
LogP ≤ 5-2.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-methylbut-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

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-enedioate?
The IUPAC name of (E)-2-methylbut-2-enedioate (CID 7257940) is (E)-2-methylbut-2-enedioate.
What is the SMILES notation for (E)-2-methylbut-2-enedioate?
The canonical SMILES for (E)-2-methylbut-2-enedioate is C/C(=C\C(=O)[O-])C(=O)[O-].
What is the InChIKey of (E)-2-methylbut-2-enedioate?
The InChIKey is HNEGQIOMVPPMNR-NSCUHMNNSA-L. The full InChI is InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+.
What are the key properties of (E)-2-methylbut-2-enedioate?
(E)-2-methylbut-2-enedioate has a molecular weight of 128.08 g/mol, XLogP of -2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 7257940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).