4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid

C11H12O10 — CID 88836060

IUPAC4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid
SMILESC=CC(=O)OC(CC(=O)O)C(=O)OC(=O)C(O)CC(=O)O
InChIInChI=1S/C11H12O10/c1-2-9(17)20-6(4-8(15)16)11(19)21-10(18)5(12)3-7(13)14/h2,5-6,12H,1,3-4H2,(H,13,14)(H,15,16)
InChIKeyVROJBGYIWZBIKU-UHFFFAOYSA-N
MW304.21 g/mol
LogP-1.54
Rot. Bonds8

About 4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid

4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid (PubChem CID 88836060) has the molecular formula C11H12O10 and a molecular weight of 304.21 g/mol. Its IUPAC name is 4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid
PubChem CID88836060
Molecular FormulaC11H12O10
Molecular Weight304.21 g/mol
Exact Mass304.04
IUPAC Name4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid
SMILESC=CC(=O)OC(CC(=O)O)C(=O)OC(=O)C(O)CC(=O)O
InChIInChI=1S/C11H12O10/c1-2-9(17)20-6(4-8(15)16)11(19)21-10(18)5(12)3-7(13)14/h2,5-6,12H,1,3-4H2,(H,13,14)(H,15,16)
InChIKeyVROJBGYIWZBIKU-UHFFFAOYSA-N
XLogP-1.54
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-carboxy-2-hydroxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid;ethene
CID 87593463
2-hydroxybutanedioic acid;methyl prop-2-enoate
CID 174899831
2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid
CID 174880075
4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid
CID 137480317
calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate
CID 174802880
4-acetyloxy-3-hydroxy-4-oxobutanoic acid
CID 22352104
lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate
CID 174803207
2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid
CID 87111379
3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid
CID 175128503
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
methanol;2-(1-prop-2-enoyloxyethyl)butanedioic acid
CID 174742630
(2-amino-1-hydroxy-2-oxoethyl) prop-2-enoate
CID 87299763

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid (CID 88836060) is 4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid is C=CC(=O)OC(CC(=O)O)C(=O)OC(=O)C(O)CC(=O)O.
What is the InChIKey of 4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid?
The InChIKey is VROJBGYIWZBIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O10/c1-2-9(17)20-6(4-8(15)16)11(19)21-10(18)5(12)3-7(13)14/h2,5-6,12H,1,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid?
4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid has a molecular weight of 304.21 g/mol, XLogP of -1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 88836060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).