2-methoxycarbonyl-3,6-dimethylbenzoic acid

C11H12O4 — CID 103845883

IUPAC2-methoxycarbonyl-3,6-dimethylbenzoic acid
SMILESCOC(=O)c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C11H12O4/c1-6-4-5-7(2)9(11(14)15-3)8(6)10(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyPOJXDEQEBNIOHC-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.79
Rot. Bonds2

About 2-methoxycarbonyl-3,6-dimethylbenzoic acid

2-methoxycarbonyl-3,6-dimethylbenzoic acid (PubChem CID 103845883) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-methoxycarbonyl-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-3,6-dimethylbenzoic acid
PubChem CID103845883
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-methoxycarbonyl-3,6-dimethylbenzoic acid
SMILESCOC(=O)c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C11H12O4/c1-6-4-5-7(2)9(11(14)15-3)8(6)10(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyPOJXDEQEBNIOHC-UHFFFAOYSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
methyl 2,6-dimethyl-3-phenylbenzoate
CID 13216678
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
methyl 2-(chloromethyl)-3,6-dimethylbenzoate
CID 171019324
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
3-methoxycarbonyl-4,7-dimethyl-1H-indole-2-carboxylic acid
CID 54301666
methyl 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
methyl 3-amino-2-bromo-6-methylbenzoate
CID 131481645
methyl 3-bromo-2-iodo-6-methylbenzoate
CID 171033899
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-3,6-dimethylbenzoic acid?
The IUPAC name of 2-methoxycarbonyl-3,6-dimethylbenzoic acid (CID 103845883) is 2-methoxycarbonyl-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-methoxycarbonyl-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-methoxycarbonyl-3,6-dimethylbenzoic acid is COC(=O)c1c(C)ccc(C)c1C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-3,6-dimethylbenzoic acid?
The InChIKey is POJXDEQEBNIOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6-4-5-7(2)9(11(14)15-3)8(6)10(12)13/h4-5H,1-3H3,(H,12,13).
What are the key properties of 2-methoxycarbonyl-3,6-dimethylbenzoic acid?
2-methoxycarbonyl-3,6-dimethylbenzoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103845883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).