(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate

C5H5O4- — CID 22608878

IUPAC(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
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-1/b3-2-
InChIKeyHNEGQIOMVPPMNR-IHWYPQMZSA-M
MW129.09 g/mol
LogP-1.23
Rot. Bonds2

About (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate

(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate (PubChem CID 22608878) has the molecular formula C5H5O4- and a molecular weight of 129.09 g/mol. Its IUPAC name is (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Name(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
PubChem CID22608878
Molecular FormulaC5H5O4-
Molecular Weight129.09 g/mol
Exact Mass129.02
IUPAC Name(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
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-1/b3-2-
InChIKeyHNEGQIOMVPPMNR-IHWYPQMZSA-M
XLogP-1.23
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.09
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium
CID 172701295
bis(antimony(3+));tris((Z)-2-methylbut-2-enedioate)
CID 160759783
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
2-methylbut-2-enoate
CID 20982153
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
gallium tris((Z)-2-methylbut-2-enoate)
CID 175178881
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076
2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)
CID 173291657
(Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)
CID 172681484
dipotassium;acetic acid;diacetate
CID 158588749
5-hydroxy-3-methyl-4-oxohex-2-enoic acid
CID 174812078
azane;3-methylbut-2-enoic acid
CID 21422194

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate?
The IUPAC name of (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate (CID 22608878) is (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate?
The canonical SMILES for (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate is C/C(=C/C(=O)O)C(=O)[O-].
What is the InChIKey of (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate?
The InChIKey is HNEGQIOMVPPMNR-IHWYPQMZSA-M. 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-1/b3-2-.
What are the key properties of (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate?
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate has a molecular weight of 129.09 g/mol, XLogP of -1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 22608878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).