1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid

C12H10O15 — CID 175339612

IUPAC1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)(C(=O)O)C(=O)OC(=O)C(CC(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H10O15/c13-3(14)1-11(5(17)18,6(19)20)9(25)27-10(26)12(7(21)22,8(23)24)2-4(15)16/h1-2H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyJIBJMRNKWXGBEB-UHFFFAOYSA-N
MW394.20 g/mol
LogP-2.68
Rot. Bonds10

About 1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid

1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid (PubChem CID 175339612) has the molecular formula C12H10O15 and a molecular weight of 394.20 g/mol. Its IUPAC name is 1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid
PubChem CID175339612
Molecular FormulaC12H10O15
Molecular Weight394.20 g/mol
Exact Mass394.00
IUPAC Name1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)(C(=O)O)C(=O)OC(=O)C(CC(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C12H10O15/c13-3(14)1-11(5(17)18,6(19)20)9(25)27-10(26)12(7(21)22,8(23)24)2-4(15)16/h1-2H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyJIBJMRNKWXGBEB-UHFFFAOYSA-N
XLogP-2.68
TPSA267.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.20
LogP ≤ 5-2.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,2-di(tetradecanoyl)butanedioic acid
CID 175497379
2-methyl-2-(2-oxopropanoyloxy)butanedioic acid
CID 122610241
2-ethyl-2-propanoylpropanedioic acid
CID 175438827
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
2-(hydroxymethoxy)propane-1,2,3-tricarboxylic acid
CID 88843175
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
CID 87090686
CID 87090686
CID 6335619
CID 6335619
CID 24997986
CID 24997986

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid?
The IUPAC name of 1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid (CID 175339612) is 1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid.
What is the SMILES notation for 1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid?
The canonical SMILES for 1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid is O=C(O)CC(C(=O)O)(C(=O)O)C(=O)OC(=O)C(CC(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid?
The InChIKey is JIBJMRNKWXGBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O15/c13-3(14)1-11(5(17)18,6(19)20)9(25)27-10(26)12(7(21)22,8(23)24)2-4(15)16/h1-2H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid?
1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid has a molecular weight of 394.20 g/mol, XLogP of -2.68, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid is sourced from PubChem (CID 175339612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).