2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid

C13H22O4 — CID 150730951

IUPAC2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid
SMILESCCC1=COC(CC)(C(=O)O)C(CC)(CC)O1
InChIInChI=1S/C13H22O4/c1-5-10-9-16-13(8-4,11(14)15)12(6-2,7-3)17-10/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyJRVIIXRLRZKDOK-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.08
Rot. Bonds5

About 2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid

2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid (PubChem CID 150730951) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid.

Molecular Properties

Compound Name2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid
PubChem CID150730951
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid
SMILESCCC1=COC(CC)(C(=O)O)C(CC)(CC)O1
InChIInChI=1S/C13H22O4/c1-5-10-9-16-13(8-4,11(14)15)12(6-2,7-3)17-10/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyJRVIIXRLRZKDOK-UHFFFAOYSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid?
The IUPAC name of 2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid (CID 150730951) is 2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid.
What is the SMILES notation for 2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid?
The canonical SMILES for 2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid is CCC1=COC(CC)(C(=O)O)C(CC)(CC)O1.
What is the InChIKey of 2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid?
The InChIKey is JRVIIXRLRZKDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-10-9-16-13(8-4,11(14)15)12(6-2,7-3)17-10/h9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid?
2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid has a molecular weight of 242.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,5-tetraethyl-1,4-dioxine-2-carboxylic acid is sourced from PubChem (CID 150730951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).