5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid

C16H10O8 — CID 70551972

IUPAC5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(OC(=O)c2ccccc2C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C16H10O8/c17-13(18)8-5-9(14(19)20)7-10(6-8)24-16(23)12-4-2-1-3-11(12)15(21)22/h1-7H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyMYVULFGULGYAOO-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.00
Rot. Bonds5

About 5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid

5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid (PubChem CID 70551972) has the molecular formula C16H10O8 and a molecular weight of 330.25 g/mol. Its IUPAC name is 5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
PubChem CID70551972
Molecular FormulaC16H10O8
Molecular Weight330.25 g/mol
Exact Mass330.04
IUPAC Name5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(OC(=O)c2ccccc2C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C16H10O8/c17-13(18)8-5-9(14(19)20)7-10(6-8)24-16(23)12-4-2-1-3-11(12)15(21)22/h1-7H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyMYVULFGULGYAOO-UHFFFAOYSA-N
XLogP2.00
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-phenoxycarbonylbenzoic acid;phosphoric acid
CID 70523982
3-hydroxy-5-(3-hydroxynaphthalene-2-carbonyl)oxybenzoic acid
CID 68737174
3-benzoyloxy-5-methylbenzoic acid
CID 54219565
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 2462733
4-(2-fluorobenzoyl)oxybenzoic acid
CID 54854449
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid (CID 70551972) is 5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid is O=C(O)c1cc(OC(=O)c2ccccc2C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid?
The InChIKey is MYVULFGULGYAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O8/c17-13(18)8-5-9(14(19)20)7-10(6-8)24-16(23)12-4-2-1-3-11(12)15(21)22/h1-7H,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid?
5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid has a molecular weight of 330.25 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 70551972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).