5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid

C16H12O8 — CID 68560413

IUPAC5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid
SMILESO=C(O)C1=CC(c2cccc(C(=O)O)c2)=CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C16H12O8/c17-12(18)9-3-1-2-8(4-9)10-5-11(13(19)20)7-16(6-10,14(21)22)15(23)24/h1-6H,7H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyRWKGACOULMQFQI-UHFFFAOYSA-N
MW332.26 g/mol
LogP1.34
Rot. Bonds5

About 5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid

5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid (PubChem CID 68560413) has the molecular formula C16H12O8 and a molecular weight of 332.26 g/mol. Its IUPAC name is 5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Name5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid
PubChem CID68560413
Molecular FormulaC16H12O8
Molecular Weight332.26 g/mol
Exact Mass332.05
IUPAC Name5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid
SMILESO=C(O)C1=CC(c2cccc(C(=O)O)c2)=CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C16H12O8/c17-12(18)9-3-1-2-8(4-9)10-5-11(13(19)20)7-16(6-10,14(21)22)15(23)24/h1-6H,7H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyRWKGACOULMQFQI-UHFFFAOYSA-N
XLogP1.34
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150214392
5-(3-carboxyphenyl)cyclohexa-2,5-diene-1,1,3-tricarboxylic acid
CID 68560408
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(4-carboxyphenyl)benzoic acid
CID 11550488
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-(4-chlorophenyl)benzoic acid
CID 2757419
5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid
CID 69282430
3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 82543496
benzene-1,3-dicarboxylic acid;titanium
CID 87166459

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
The IUPAC name of 5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid (CID 68560413) is 5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid.
What is the SMILES notation for 5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
The canonical SMILES for 5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid is O=C(O)C1=CC(c2cccc(C(=O)O)c2)=CC(C(=O)O)(C(=O)O)C1.
What is the InChIKey of 5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
The InChIKey is RWKGACOULMQFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O8/c17-12(18)9-3-1-2-8(4-9)10-5-11(13(19)20)7-16(6-10,14(21)22)15(23)24/h1-6H,7H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid has a molecular weight of 332.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxyphenyl)cyclohexa-3,5-diene-1,1,3-tricarboxylic acid is sourced from PubChem (CID 68560413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).