4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid

C12H14O11 — CID 87732233

IUPAC4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(=O)CC(O)C(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C12H14O11/c13-6(12(21)23-10(19)4-2-8(16)17)5-11(20)22-9(18)3-1-7(14)15/h6,13H,1-5H2,(H,14,15)(H,16,17)
InChIKeyZZGQFCDTVKYKOX-UHFFFAOYSA-N
MW334.23 g/mol
LogP-1.39
Rot. Bonds9

About 4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid

4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid (PubChem CID 87732233) has the molecular formula C12H14O11 and a molecular weight of 334.23 g/mol. Its IUPAC name is 4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
PubChem CID87732233
Molecular FormulaC12H14O11
Molecular Weight334.23 g/mol
Exact Mass334.05
IUPAC Name4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(=O)CC(O)C(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C12H14O11/c13-6(12(21)23-10(19)4-2-8(16)17)5-11(20)22-9(18)3-1-7(14)15/h6,13H,1-5H2,(H,14,15)(H,16,17)
InChIKeyZZGQFCDTVKYKOX-UHFFFAOYSA-N
XLogP-1.39
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate
CID 90266289
acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174459196
disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
CID 174571865
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 174933321
1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
CID 88731949
3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid
CID 175128503
4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174613181
1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate
CID 174624038
4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
CID 174751438
bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
CID 174936379
4-(3-carboxy-2-hydroxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid;ethene
CID 87593463

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid (CID 87732233) is 4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid is O=C(O)CCC(=O)OC(=O)CC(O)C(=O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid?
The InChIKey is ZZGQFCDTVKYKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O11/c13-6(12(21)23-10(19)4-2-8(16)17)5-11(20)22-9(18)3-1-7(14)15/h6,13H,1-5H2,(H,14,15)(H,16,17).
What are the key properties of 4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid?
4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid has a molecular weight of 334.23 g/mol, XLogP of -1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 87732233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).