2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid

C12H14O6 — CID 22601526

IUPAC2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid
SMILESCOC1Oc2cc(C(=O)O)ccc2OC1(C)OC
InChIInChI=1S/C12H14O6/c1-12(16-3)11(15-2)17-9-6-7(10(13)14)4-5-8(9)18-12/h4-6,11H,1-3H3,(H,13,14)
InChIKeyLEEPJCUBZYKTOF-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.49
Rot. Bonds3

About 2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid

2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid (PubChem CID 22601526) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid
PubChem CID22601526
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid
SMILESCOC1Oc2cc(C(=O)O)ccc2OC1(C)OC
InChIInChI=1S/C12H14O6/c1-12(16-3)11(15-2)17-9-6-7(10(13)14)4-5-8(9)18-12/h4-6,11H,1-3H3,(H,13,14)
InChIKeyLEEPJCUBZYKTOF-UHFFFAOYSA-N
XLogP1.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid?
The IUPAC name of 2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid (CID 22601526) is 2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid.
What is the SMILES notation for 2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid?
The canonical SMILES for 2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid is COC1Oc2cc(C(=O)O)ccc2OC1(C)OC.
What is the InChIKey of 2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid?
The InChIKey is LEEPJCUBZYKTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-12(16-3)11(15-2)17-9-6-7(10(13)14)4-5-8(9)18-12/h4-6,11H,1-3H3,(H,13,14).
What are the key properties of 2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid?
2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 22601526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).