6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid

C17H12O9 — CID 68637980

IUPAC6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)c2cccc(C(=O)O)c2)C1(C(=O)O)C(=O)O
InChIInChI=1S/C17H12O9/c18-12(8-3-1-4-9(7-8)13(19)20)10-5-2-6-11(14(21)22)17(10,15(23)24)16(25)26/h1-7,10H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyDCNBUIRZVPYXTP-UHFFFAOYSA-N
MW360.27 g/mol
LogP0.92
Rot. Bonds6

About 6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid

6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid (PubChem CID 68637980) has the molecular formula C17H12O9 and a molecular weight of 360.27 g/mol. Its IUPAC name is 6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid
PubChem CID68637980
Molecular FormulaC17H12O9
Molecular Weight360.27 g/mol
Exact Mass360.05
IUPAC Name6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)c2cccc(C(=O)O)c2)C1(C(=O)O)C(=O)O
InChIInChI=1S/C17H12O9/c18-12(8-3-1-4-9(7-8)13(19)20)10-5-2-6-11(14(21)22)17(10,15(23)24)16(25)26/h1-7,10H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyDCNBUIRZVPYXTP-UHFFFAOYSA-N
XLogP0.92
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid?
The IUPAC name of 6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid (CID 68637980) is 6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid.
What is the SMILES notation for 6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid?
The canonical SMILES for 6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid is O=C(O)C1=CC=CC(C(=O)c2cccc(C(=O)O)c2)C1(C(=O)O)C(=O)O.
What is the InChIKey of 6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid?
The InChIKey is DCNBUIRZVPYXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O9/c18-12(8-3-1-4-9(7-8)13(19)20)10-5-2-6-11(14(21)22)17(10,15(23)24)16(25)26/h1-7,10H,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid?
6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid has a molecular weight of 360.27 g/mol, XLogP of 0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid is sourced from PubChem (CID 68637980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).