2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid

C8H8O6 — CID 21390048

IUPAC2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid
SMILESC=C(C)C(=O)C(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C8H8O6/c1-3(2)5(9)4(7(11)12)6(10)8(13)14/h4H,1H2,2H3,(H,11,12)(H,13,14)
InChIKeyKBJWVLADGBIOLZ-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.51
Rot. Bonds5

About 2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid

2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid (PubChem CID 21390048) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid
PubChem CID21390048
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid
SMILESC=C(C)C(=O)C(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C8H8O6/c1-3(2)5(9)4(7(11)12)6(10)8(13)14/h4H,1H2,2H3,(H,11,12)(H,13,14)
InChIKeyKBJWVLADGBIOLZ-UHFFFAOYSA-N
XLogP-0.51
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxopropane-1,2,3-tricarboxylic acid
CID 163670622
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
CID 131883821
CID 131883821
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
strontium;hydride;2-methylprop-2-enoic acid
CID 173027566
acetic acid;cadmium;2-methylprop-2-enoic acid
CID 88716408
dilithium;hydride;2-methylprop-2-enoic acid
CID 174560536

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid?
The IUPAC name of 2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid (CID 21390048) is 2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid is C=C(C)C(=O)C(C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid?
The InChIKey is KBJWVLADGBIOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c1-3(2)5(9)4(7(11)12)6(10)8(13)14/h4H,1H2,2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid?
2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid has a molecular weight of 200.15 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid is sourced from PubChem (CID 21390048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).