(E)-2-methylbut-2-enedioic acid

C5H6O4 — CID 638129

IUPAC(E)-2-methylbut-2-enedioic acid
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)/b3-2+
InChIKeyHNEGQIOMVPPMNR-NSCUHMNNSA-N
MW130.10 g/mol
LogP0.10
Rot. Bonds2

About (E)-2-methylbut-2-enedioic acid

(E)-2-methylbut-2-enedioic acid (PubChem CID 638129) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is (E)-2-methylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-methylbut-2-enedioic acid
PubChem CID638129
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name(E)-2-methylbut-2-enedioic acid
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)/b3-2+
InChIKeyHNEGQIOMVPPMNR-NSCUHMNNSA-N
XLogP0.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-enedioic acid?
The IUPAC name of (E)-2-methylbut-2-enedioic acid (CID 638129) is (E)-2-methylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-methylbut-2-enedioic acid?
The canonical SMILES for (E)-2-methylbut-2-enedioic acid is C/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-methylbut-2-enedioic acid?
The InChIKey is HNEGQIOMVPPMNR-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+.
What are the key properties of (E)-2-methylbut-2-enedioic acid?
(E)-2-methylbut-2-enedioic acid has a molecular weight of 130.10 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enedioic acid is sourced from PubChem (CID 638129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).