2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid

C13H18O11 — CID 87385740

IUPAC2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid
SMILESCCC(C(=O)OC(C(=O)OC)C(=O)OC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H18O11/c1-4-6(13(21,12(19)20)5-7(14)15)9(16)24-8(10(17)22-2)11(18)23-3/h6,8,21H,4-5H2,1-3H3,(H,14,15)(H,19,20)
InChIKeyQBQCVEWXOGRHED-UHFFFAOYSA-N
MW350.28 g/mol
LogP-1.44
Rot. Bonds9

About 2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid

2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid (PubChem CID 87385740) has the molecular formula C13H18O11 and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid
PubChem CID87385740
Molecular FormulaC13H18O11
Molecular Weight350.28 g/mol
Exact Mass350.08
IUPAC Name2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid
SMILESCCC(C(=O)OC(C(=O)OC)C(=O)OC)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H18O11/c1-4-6(13(21,12(19)20)5-7(14)15)9(16)24-8(10(17)22-2)11(18)23-3/h6,8,21H,4-5H2,1-3H3,(H,14,15)(H,19,20)
InChIKeyQBQCVEWXOGRHED-UHFFFAOYSA-N
XLogP-1.44
TPSA173.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid
CID 87449557
2-(1-acetyloxy-1-oxopentan-2-yl)-2-hydroxybutanedioic acid
CID 87874056
2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid
CID 175499703
3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid
CID 87386089
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 56606822
2-hydroxybutane-1,2,3-tricarboxylic acid
CID 160778826
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
CID 121388031
5-methoxycarbonyl-4,4-dimethylheptanoic acid
CID 142079394
1-carboxyoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87350226
dimethyl 2-methoxycarbonyloxypropanedioate
CID 88550478

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid (CID 87385740) is 2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid is CCC(C(=O)OC(C(=O)OC)C(=O)OC)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is QBQCVEWXOGRHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O11/c1-4-6(13(21,12(19)20)5-7(14)15)9(16)24-8(10(17)22-2)11(18)23-3/h6,8,21H,4-5H2,1-3H3,(H,14,15)(H,19,20).
What are the key properties of 2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid?
2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 350.28 g/mol, XLogP of -1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87385740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).