3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C12H14O4 — CID 20636484

IUPAC3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCCC1COc2ccc(C)c(C(=O)O)c2O1
InChIInChI=1S/C12H14O4/c1-3-8-6-15-9-5-4-7(2)10(12(13)14)11(9)16-8/h4-5,8H,3,6H2,1-2H3,(H,13,14)
InChIKeyRCNGKTCAMJCDQK-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.24
Rot. Bonds2

About 3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 20636484) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID20636484
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCCC1COc2ccc(C)c(C(=O)O)c2O1
InChIInChI=1S/C12H14O4/c1-3-8-6-15-9-5-4-7(2)10(12(13)14)11(9)16-8/h4-5,8H,3,6H2,1-2H3,(H,13,14)
InChIKeyRCNGKTCAMJCDQK-UHFFFAOYSA-N
XLogP2.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 20636484) is 3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is CCC1COc2ccc(C)c(C(=O)O)c2O1.
What is the InChIKey of 3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is RCNGKTCAMJCDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-8-6-15-9-5-4-7(2)10(12(13)14)11(9)16-8/h4-5,8H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 20636484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).