5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid

C15H12O6 — CID 144851334

IUPAC5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC(c2ccc(C(=O)O)cc2)CC(C(=O)O)=C1
InChIInChI=1S/C15H12O6/c16-13(17)9-3-1-8(2-4-9)10-5-11(14(18)19)7-12(6-10)15(20)21/h1-5,7,10H,6H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyBLHSMCWNFIEWTM-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.89
Rot. Bonds4

About 5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid

5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid (PubChem CID 144851334) has the molecular formula C15H12O6 and a molecular weight of 288.26 g/mol. Its IUPAC name is 5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid
PubChem CID144851334
Molecular FormulaC15H12O6
Molecular Weight288.26 g/mol
Exact Mass288.06
IUPAC Name5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC(c2ccc(C(=O)O)cc2)CC(C(=O)O)=C1
InChIInChI=1S/C15H12O6/c16-13(17)9-3-1-8(2-4-9)10-5-11(14(18)19)7-12(6-10)15(20)21/h1-5,7,10H,6H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyBLHSMCWNFIEWTM-UHFFFAOYSA-N
XLogP1.89
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid (CID 144851334) is 5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid is O=C(O)C1=CC(c2ccc(C(=O)O)cc2)CC(C(=O)O)=C1.
What is the InChIKey of 5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid?
The InChIKey is BLHSMCWNFIEWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O6/c16-13(17)9-3-1-8(2-4-9)10-5-11(14(18)19)7-12(6-10)15(20)21/h1-5,7,10H,6H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid?
5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 144851334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).