4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid

C7H8O6 — CID 154353542

IUPAC4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid
SMILESCC(O)C(=O)OC(=O)C=CC(=O)O
InChIInChI=1S/C7H8O6/c1-4(8)7(12)13-6(11)3-2-5(9)10/h2-4,8H,1H3,(H,9,10)
InChIKeyQQSLCDOTZPYLMP-UHFFFAOYSA-N
MW188.13 g/mol
LogP-0.92
Rot. Bonds3

About 4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid

4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid (PubChem CID 154353542) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is 4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid
PubChem CID154353542
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid
SMILESCC(O)C(=O)OC(=O)C=CC(=O)O
InChIInChI=1S/C7H8O6/c1-4(8)7(12)13-6(11)3-2-5(9)10/h2-4,8H,1H3,(H,9,10)
InChIKeyQQSLCDOTZPYLMP-UHFFFAOYSA-N
XLogP-0.92
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid;prop-2-enoic acid
CID 175355038
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083
bis(2-aminopropanoyl) (Z)-but-2-enedioate
CID 90107936
4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid
CID 173461660
(E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid
CID 87746936
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
(E)-5-hydroxy-4-oxohex-2-enoic acid
CID 134350395
(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88513418
calcium;carboxy 2-hydroxypropanoate;hydride
CID 174466571
(Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid
CID 88671103
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid (CID 154353542) is 4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid is CC(O)C(=O)OC(=O)C=CC(=O)O.
What is the InChIKey of 4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid?
The InChIKey is QQSLCDOTZPYLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c1-4(8)7(12)13-6(11)3-2-5(9)10/h2-4,8H,1H3,(H,9,10).
What are the key properties of 4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid?
4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid has a molecular weight of 188.13 g/mol, XLogP of -0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 154353542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).