3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid

C17H10O9 — CID 88652156

IUPAC3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
SMILESO=C(OC(=O)c1cccc(C(=O)O)c1)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H10O9/c18-13(19)9-3-1-5-11(7-9)15(22)25-17(24)26-16(23)12-6-2-4-10(8-12)14(20)21/h1-8H,(H,18,19)(H,20,21)
InChIKeyGUVTYOKNYLIVGX-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.22
Rot. Bonds4

About 3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid

3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid (PubChem CID 88652156) has the molecular formula C17H10O9 and a molecular weight of 358.26 g/mol. Its IUPAC name is 3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
PubChem CID88652156
Molecular FormulaC17H10O9
Molecular Weight358.26 g/mol
Exact Mass358.03
IUPAC Name3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
SMILESO=C(OC(=O)c1cccc(C(=O)O)c1)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H10O9/c18-13(19)9-3-1-5-11(7-9)15(22)25-17(24)26-16(23)12-6-2-4-10(8-12)14(20)21/h1-8H,(H,18,19)(H,20,21)
InChIKeyGUVTYOKNYLIVGX-UHFFFAOYSA-N
XLogP2.22
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane
CID 158865175

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid?
The IUPAC name of 3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid (CID 88652156) is 3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid.
What is the SMILES notation for 3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid?
The canonical SMILES for 3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid is O=C(OC(=O)c1cccc(C(=O)O)c1)OC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid?
The InChIKey is GUVTYOKNYLIVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O9/c18-13(19)9-3-1-5-11(7-9)15(22)25-17(24)26-16(23)12-6-2-4-10(8-12)14(20)21/h1-8H,(H,18,19)(H,20,21).
What are the key properties of 3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid?
3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid has a molecular weight of 358.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid is sourced from PubChem (CID 88652156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).