4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid

C11H12O9 — CID 174788075

IUPAC4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid
SMILESCC(=O)C(=O)OC(=O)CCC(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C11H12O9/c1-6(12)11(18)20-10(17)5-4-9(16)19-8(15)3-2-7(13)14/h2-5H2,1H3,(H,13,14)
InChIKeyNFQFDSBPPFUXOT-UHFFFAOYSA-N
MW288.21 g/mol
LogP-0.64
Rot. Bonds7

About 4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid

4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid (PubChem CID 174788075) has the molecular formula C11H12O9 and a molecular weight of 288.21 g/mol. Its IUPAC name is 4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid
PubChem CID174788075
Molecular FormulaC11H12O9
Molecular Weight288.21 g/mol
Exact Mass288.05
IUPAC Name4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid
SMILESCC(=O)C(=O)OC(=O)CCC(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C11H12O9/c1-6(12)11(18)20-10(17)5-4-9(16)19-8(15)3-2-7(13)14/h2-5H2,1H3,(H,13,14)
InChIKeyNFQFDSBPPFUXOT-UHFFFAOYSA-N
XLogP-0.64
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
CID 174571865
acetic acid;propanoyl 2-oxopropanoate
CID 87154355
1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate
CID 174624038
bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
CID 174936379
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857
4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid
CID 155075210
4,5-dioxo-5-propanoyloxypentanoic acid
CID 87506049
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid
CID 19065649
9-[2-(8-carboxyoctanoyloxy)-2-oxoacetyl]oxy-9-oxononanoic acid
CID 175494360
dipropanoyl butanedioate
CID 146216618
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid?
The IUPAC name of 4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid (CID 174788075) is 4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid.
What is the SMILES notation for 4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid?
The canonical SMILES for 4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid is CC(=O)C(=O)OC(=O)CCC(=O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid?
The InChIKey is NFQFDSBPPFUXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O9/c1-6(12)11(18)20-10(17)5-4-9(16)19-8(15)3-2-7(13)14/h2-5H2,1H3,(H,13,14).
What are the key properties of 4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid?
4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid has a molecular weight of 288.21 g/mol, XLogP of -0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid is sourced from PubChem (CID 174788075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).