2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid

C14H16O11 — CID 87704431

IUPAC2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid
SMILESCC(=O)OC(=O)C(C(C)=O)(C(C)=O)C(CC(=O)O)(OC(C)=O)C(=O)O
InChIInChI=1S/C14H16O11/c1-6(15)14(7(2)16,12(23)24-8(3)17)13(11(21)22,5-10(19)20)25-9(4)18/h5H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyYYACUYFTKZUGIQ-UHFFFAOYSA-N
MW360.27 g/mol
LogP-0.90
Rot. Bonds8

About 2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid

2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid (PubChem CID 87704431) has the molecular formula C14H16O11 and a molecular weight of 360.27 g/mol. Its IUPAC name is 2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid.

Molecular Properties

Compound Name2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid
PubChem CID87704431
Molecular FormulaC14H16O11
Molecular Weight360.27 g/mol
Exact Mass360.07
IUPAC Name2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid
SMILESCC(=O)OC(=O)C(C(C)=O)(C(C)=O)C(CC(=O)O)(OC(C)=O)C(=O)O
InChIInChI=1S/C14H16O11/c1-6(15)14(7(2)16,12(23)24-8(3)17)13(11(21)22,5-10(19)20)25-9(4)18/h5H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyYYACUYFTKZUGIQ-UHFFFAOYSA-N
XLogP-0.90
TPSA178.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

potassium;2-acetyloxypropane-1,2,3-tricarboxylic acid;hydride
CID 175386311
3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 135221063
2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
CID 87355375
2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid
CID 87791388
acetyl 2,2-diacetyl-3-oxobutanoate;zirconium
CID 87175244
1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
CID 118967839
2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid
CID 87874056
3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
CID 22395602
4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate
CID 173141057
4-acetyloxy-3-amino-4-oxobutanoic acid
CID 22496678
diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid?
The IUPAC name of 2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid (CID 87704431) is 2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid.
What is the SMILES notation for 2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid?
The canonical SMILES for 2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid is CC(=O)OC(=O)C(C(C)=O)(C(C)=O)C(CC(=O)O)(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid?
The InChIKey is YYACUYFTKZUGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O11/c1-6(15)14(7(2)16,12(23)24-8(3)17)13(11(21)22,5-10(19)20)25-9(4)18/h5H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid?
2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid has a molecular weight of 360.27 g/mol, XLogP of -0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid is sourced from PubChem (CID 87704431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).