4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid

C8H8O8 — CID 174439023

IUPAC4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESO=C(O)/C=C\C(=O)OC(=O)CC(O)C(=O)O
InChIInChI=1S/C8H8O8/c9-4(8(14)15)3-7(13)16-6(12)2-1-5(10)11/h1-2,4,9H,3H2,(H,10,11)(H,14,15)/b2-1-
InChIKeyHZUHYWTZNYAGCD-UPHRSURJSA-N
MW232.14 g/mol
LogP-1.47
Rot. Bonds5

About 4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid

4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 174439023) has the molecular formula C8H8O8 and a molecular weight of 232.14 g/mol. Its IUPAC name is 4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid
PubChem CID174439023
Molecular FormulaC8H8O8
Molecular Weight232.14 g/mol
Exact Mass232.02
IUPAC Name4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESO=C(O)/C=C\C(=O)OC(=O)CC(O)C(=O)O
InChIInChI=1S/C8H8O8/c9-4(8(14)15)3-7(13)16-6(12)2-1-5(10)11/h1-2,4,9H,3H2,(H,10,11)(H,14,15)/b2-1-
InChIKeyHZUHYWTZNYAGCD-UPHRSURJSA-N
XLogP-1.47
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-but-2-enedioic acid;2-hydroxybutanedioic acid
CID 87256588
4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid
CID 123873468
acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174459196
(Z)-but-2-enedioic acid;bis(2,3-dihydroxypropanoic acid)
CID 162142261
4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid
CID 154353542
4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174613181
2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
CID 87673209
4-ethenoxy-2-hydroxy-4-oxobutanoic acid
CID 123885339
4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid
CID 66562269
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083
4-hexadecanoyloxy-4-oxobut-2-enoic acid
CID 91150907

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid (CID 174439023) is 4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid is O=C(O)/C=C\C(=O)OC(=O)CC(O)C(=O)O.
What is the InChIKey of 4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is HZUHYWTZNYAGCD-UPHRSURJSA-N. The full InChI is InChI=1S/C8H8O8/c9-4(8(14)15)3-7(13)16-6(12)2-1-5(10)11/h1-2,4,9H,3H2,(H,10,11)(H,14,15)/b2-1-.
What are the key properties of 4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid?
4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 232.14 g/mol, XLogP of -1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 174439023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).