ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate

C8H12O5 — CID 86692383

IUPACethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate
SMILESCCOC(=O)C1(C)OCC(=O)CO1
InChIInChI=1S/C8H12O5/c1-3-11-7(10)8(2)12-4-6(9)5-13-8/h3-5H2,1-2H3
InChIKeyDEVLWHGFQZESFA-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.12
Rot. Bonds2

About ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate

ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate (PubChem CID 86692383) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate
PubChem CID86692383
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Nameethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate
SMILESCCOC(=O)C1(C)OCC(=O)CO1
InChIInChI=1S/C8H12O5/c1-3-11-7(10)8(2)12-4-6(9)5-13-8/h3-5H2,1-2H3
InChIKeyDEVLWHGFQZESFA-UHFFFAOYSA-N
XLogP-0.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate (CID 86692383) is ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate is CCOC(=O)C1(C)OCC(=O)CO1.
What is the InChIKey of ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate?
The InChIKey is DEVLWHGFQZESFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-11-7(10)8(2)12-4-6(9)5-13-8/h3-5H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate?
ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate has a molecular weight of 188.18 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxo-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 86692383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).