2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid

C10H18O4 — CID 139962207

IUPAC2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid
SMILESCCC1(C)OCC(CC)(C(=O)O)CO1
InChIInChI=1S/C10H18O4/c1-4-9(3)13-6-10(5-2,7-14-9)8(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyJCOPQZVJXPVWHJ-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.64
Rot. Bonds3

About 2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid

2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid (PubChem CID 139962207) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid.

Molecular Properties

Compound Name2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid
PubChem CID139962207
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid
SMILESCCC1(C)OCC(CC)(C(=O)O)CO1
InChIInChI=1S/C10H18O4/c1-4-9(3)13-6-10(5-2,7-14-9)8(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyJCOPQZVJXPVWHJ-UHFFFAOYSA-N
XLogP1.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid?
The IUPAC name of 2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid (CID 139962207) is 2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid.
What is the SMILES notation for 2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid?
The canonical SMILES for 2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid is CCC1(C)OCC(CC)(C(=O)O)CO1.
What is the InChIKey of 2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid?
The InChIKey is JCOPQZVJXPVWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-9(3)13-6-10(5-2,7-14-9)8(11)12/h4-7H2,1-3H3,(H,11,12).
What are the key properties of 2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid?
2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid has a molecular weight of 202.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-2-methyl-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 139962207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).