4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid

C16H10O9 — CID 123744062

IUPAC4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)Oc2ccc(C(=O)O)c(O)c2C(=O)O)c1
InChIInChI=1S/C16H10O9/c17-12-9(14(20)21)4-5-10(11(12)15(22)23)25-16(24)8-3-1-2-7(6-8)13(18)19/h1-6,17H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyNZQIMYFPEIVDBG-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.71
Rot. Bonds5

About 4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid

4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid (PubChem CID 123744062) has the molecular formula C16H10O9 and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid
PubChem CID123744062
Molecular FormulaC16H10O9
Molecular Weight346.25 g/mol
Exact Mass346.03
IUPAC Name4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)Oc2ccc(C(=O)O)c(O)c2C(=O)O)c1
InChIInChI=1S/C16H10O9/c17-12-9(14(20)21)4-5-10(11(12)15(22)23)25-16(24)8-3-1-2-7(6-8)13(18)19/h1-6,17H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyNZQIMYFPEIVDBG-UHFFFAOYSA-N
XLogP1.71
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid (CID 123744062) is 4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)Oc2ccc(C(=O)O)c(O)c2C(=O)O)c1.
What is the InChIKey of 4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid?
The InChIKey is NZQIMYFPEIVDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O9/c17-12-9(14(20)21)4-5-10(11(12)15(22)23)25-16(24)8-3-1-2-7(6-8)13(18)19/h1-6,17H,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid?
4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxybenzoyl)oxy-2-hydroxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 123744062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).