2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid

C13H8O12 — CID 174868761

IUPAC2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid
SMILESO=C(O)c1cccc(OC(=O)C(C(=O)O)(C(=O)O)C(=O)O)c1C(=O)O
InChIInChI=1S/C13H8O12/c14-7(15)4-2-1-3-5(6(4)8(16)17)25-12(24)13(9(18)19,10(20)21)11(22)23/h1-3H,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyQOFUDQKTXOTTGU-UHFFFAOYSA-N
MW356.20 g/mol
LogP-0.77
Rot. Bonds7

About 2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid

2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid (PubChem CID 174868761) has the molecular formula C13H8O12 and a molecular weight of 356.20 g/mol. Its IUPAC name is 2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Name2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid
PubChem CID174868761
Molecular FormulaC13H8O12
Molecular Weight356.20 g/mol
Exact Mass356.00
IUPAC Name2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid
SMILESO=C(O)c1cccc(OC(=O)C(C(=O)O)(C(=O)O)C(=O)O)c1C(=O)O
InChIInChI=1S/C13H8O12/c14-7(15)4-2-1-3-5(6(4)8(16)17)25-12(24)13(9(18)19,10(20)21)11(22)23/h1-3H,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyQOFUDQKTXOTTGU-UHFFFAOYSA-N
XLogP-0.77
TPSA212.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid
CID 166559177
3-but-2-enoyloxyphthalic acid
CID 141345984
3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid
CID 22156364
3-dodecanoyloxyphthalic acid
CID 139623871
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid
CID 150297049
3-acetyloxy-2-methoxycarbonylbenzoic acid
CID 138974529
2,6-diacetyloxybenzoic acid
CID 10007406
2-(2-iodo-2-methylpropanoyl)oxybenzoic acid
CID 154609479
2-carboxyoxy-6-hydroxybenzoic acid
CID 18430416

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid?
The IUPAC name of 2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid (CID 174868761) is 2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid.
What is the SMILES notation for 2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid?
The canonical SMILES for 2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid is O=C(O)c1cccc(OC(=O)C(C(=O)O)(C(=O)O)C(=O)O)c1C(=O)O.
What is the InChIKey of 2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid?
The InChIKey is QOFUDQKTXOTTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O12/c14-7(15)4-2-1-3-5(6(4)8(16)17)25-12(24)13(9(18)19,10(20)21)11(22)23/h1-3H,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid?
2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid has a molecular weight of 356.20 g/mol, XLogP of -0.77, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 174868761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).