5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid

C11H10O11 — CID 175142341

IUPAC5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid
SMILESO=C(CCC(=O)C(=O)O)OC(=O)OC(=O)CCC(=O)C(=O)O
InChIInChI=1S/C11H10O11/c12-5(9(16)17)1-3-7(14)21-11(20)22-8(15)4-2-6(13)10(18)19/h1-4H2,(H,16,17)(H,18,19)
InChIKeyCJIYOYNFILMXTI-UHFFFAOYSA-N
MW318.19 g/mol
LogP-0.94
Rot. Bonds8

About 5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid

5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid (PubChem CID 175142341) has the molecular formula C11H10O11 and a molecular weight of 318.19 g/mol. Its IUPAC name is 5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid.

Molecular Properties

Compound Name5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid
PubChem CID175142341
Molecular FormulaC11H10O11
Molecular Weight318.19 g/mol
Exact Mass318.02
IUPAC Name5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid
SMILESO=C(CCC(=O)C(=O)O)OC(=O)OC(=O)CCC(=O)C(=O)O
InChIInChI=1S/C11H10O11/c12-5(9(16)17)1-3-7(14)21-11(20)22-8(15)4-2-6(13)10(18)19/h1-4H2,(H,16,17)(H,18,19)
InChIKeyCJIYOYNFILMXTI-UHFFFAOYSA-N
XLogP-0.94
TPSA178.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

butanedioic acid;2-oxopentanedioic acid
CID 87572846
CID 87242342
CID 87242342
lanthanum;2-oxopentanedioic acid
CID 174979483
2-oxopentanedioic acid;propanoic acid
CID 159621051
2,5-dioxoheptanoic acid
CID 18004594
magnesium;hydride;2-oxopentanedioic acid
CID 173080556
2-oxobutanoic acid;hydrate
CID 87187128
4-hydroxy-2-oxobutanoic acid
CID 168875529
disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
CID 174571865
(2-aminoacetyl)oxycarbonyl 2-aminoacetate
CID 57200330
dipropanoyl butanedioate
CID 146216618
3-hydrazinylpropanoyloxycarbonyl 3-hydrazinylpropanoate;methanamine
CID 174622703

Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid?
The IUPAC name of 5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid (CID 175142341) is 5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid.
What is the SMILES notation for 5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid?
The canonical SMILES for 5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid is O=C(CCC(=O)C(=O)O)OC(=O)OC(=O)CCC(=O)C(=O)O.
What is the InChIKey of 5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid?
The InChIKey is CJIYOYNFILMXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O11/c12-5(9(16)17)1-3-7(14)21-11(20)22-8(15)4-2-6(13)10(18)19/h1-4H2,(H,16,17)(H,18,19).
What are the key properties of 5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid?
5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid has a molecular weight of 318.19 g/mol, XLogP of -0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxy-4-oxobutanoyl)oxycarbonyloxy-2,5-dioxopentanoic acid is sourced from PubChem (CID 175142341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).