2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid

C13H16O4 — CID 59299844

IUPAC2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid
SMILESCc1c(C)c(C)c(C(=O)O)c(CC(=O)O)c1C
InChIInChI=1S/C13H16O4/c1-6-7(2)9(4)12(13(16)17)10(8(6)3)5-11(14)15/h5H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyVTVHNJRDFWXNIY-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.25
Rot. Bonds3

About 2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid

2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid (PubChem CID 59299844) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid
PubChem CID59299844
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid
SMILESCc1c(C)c(C)c(C(=O)O)c(CC(=O)O)c1C
InChIInChI=1S/C13H16O4/c1-6-7(2)9(4)12(13(16)17)10(8(6)3)5-11(14)15/h5H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyVTVHNJRDFWXNIY-UHFFFAOYSA-N
XLogP2.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid?
The IUPAC name of 2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid (CID 59299844) is 2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid.
What is the SMILES notation for 2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid?
The canonical SMILES for 2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid is Cc1c(C)c(C)c(C(=O)O)c(CC(=O)O)c1C.
What is the InChIKey of 2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid?
The InChIKey is VTVHNJRDFWXNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-6-7(2)9(4)12(13(16)17)10(8(6)3)5-11(14)15/h5H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid?
2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid is sourced from PubChem (CID 59299844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).