2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid

C36H36O8 — CID 139056422

IUPAC2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2c(C)cc(C)cc2C(=O)O)c(C(=O)O)c1.Cc1cc(C)c(-c2c(C)cc(C)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/2C18H18O4/c2*1-9-5-11(3)15(13(7-9)17(19)20)16-12(4)6-10(2)8-14(16)18(21)22/h2*5-8H,1-4H3,(H,19,20)(H,21,22)
InChIKeyKTBMOBYKQCGFFR-UHFFFAOYSA-N
MW596.68 g/mol
LogP7.97
Rot. Bonds6

About 2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid

2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid (PubChem CID 139056422) has the molecular formula C36H36O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid
PubChem CID139056422
Molecular FormulaC36H36O8
Molecular Weight596.68 g/mol
Exact Mass596.24
IUPAC Name2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2c(C)cc(C)cc2C(=O)O)c(C(=O)O)c1.Cc1cc(C)c(-c2c(C)cc(C)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/2C18H18O4/c2*1-9-5-11(3)15(13(7-9)17(19)20)16-12(4)6-10(2)8-14(16)18(21)22/h2*5-8H,1-4H3,(H,19,20)(H,21,22)
InChIKeyKTBMOBYKQCGFFR-UHFFFAOYSA-N
XLogP7.97
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid?
The IUPAC name of 2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid (CID 139056422) is 2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid is Cc1cc(C)c(-c2c(C)cc(C)cc2C(=O)O)c(C(=O)O)c1.Cc1cc(C)c(-c2c(C)cc(C)cc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid?
The InChIKey is KTBMOBYKQCGFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18O4/c2*1-9-5-11(3)15(13(7-9)17(19)20)16-12(4)6-10(2)8-14(16)18(21)22/h2*5-8H,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid?
2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid has a molecular weight of 596.68 g/mol, XLogP of 7.97, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-4,6-dimethylphenyl)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 139056422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).