2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid

C11H12O10 — CID 88838111

IUPAC2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESC=C(CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H12O10/c1-5(9(16)17)2-7(14)21-8(15)4-11(20,10(18)19)3-6(12)13/h20H,1-4H2,(H,12,13)(H,16,17)(H,18,19)
InChIKeyMJJXAKDHBRRFBQ-UHFFFAOYSA-N
MW304.21 g/mol
LogP-1.23
Rot. Bonds8

About 2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 88838111) has the molecular formula C11H12O10 and a molecular weight of 304.21 g/mol. Its IUPAC name is 2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID88838111
Molecular FormulaC11H12O10
Molecular Weight304.21 g/mol
Exact Mass304.04
IUPAC Name2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESC=C(CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H12O10/c1-5(9(16)17)2-7(14)21-8(15)4-11(20,10(18)19)3-6(12)13/h20H,1-4H2,(H,12,13)(H,16,17)(H,18,19)
InChIKeyMJJXAKDHBRRFBQ-UHFFFAOYSA-N
XLogP-1.23
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87570353
magnesium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 173155147
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate
CID 174885408
2-hydroxypropane-1,2,3-tricarboxylic acid;lanthanum(3+);trichloride
CID 161178023
2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 87318020
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 87330059
trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate
CID 173236305
2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid;lanthanum
CID 87975586
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
2-hydroxypropane-1,2,3-tricarboxylic acid;rhodium(2+)
CID 10469750

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid (CID 88838111) is 2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid is C=C(CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is MJJXAKDHBRRFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O10/c1-5(9(16)17)2-7(14)21-8(15)4-11(20,10(18)19)3-6(12)13/h20H,1-4H2,(H,12,13)(H,16,17)(H,18,19).
What are the key properties of 2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 304.21 g/mol, XLogP of -1.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 88838111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).