3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid

C11H18O6 — CID 54331542

IUPAC3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid
SMILESCCOC(=O)C(OC)(C(=O)O)C1CCOCC1
InChIInChI=1S/C11H18O6/c1-3-17-10(14)11(15-2,9(12)13)8-4-6-16-7-5-8/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeySYRRONXNJJWNGZ-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.45
Rot. Bonds5

About 3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid

3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid (PubChem CID 54331542) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid
PubChem CID54331542
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid
SMILESCCOC(=O)C(OC)(C(=O)O)C1CCOCC1
InChIInChI=1S/C11H18O6/c1-3-17-10(14)11(15-2,9(12)13)8-4-6-16-7-5-8/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeySYRRONXNJJWNGZ-UHFFFAOYSA-N
XLogP0.45
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid (CID 54331542) is 3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid is CCOC(=O)C(OC)(C(=O)O)C1CCOCC1.
What is the InChIKey of 3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid?
The InChIKey is SYRRONXNJJWNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-3-17-10(14)11(15-2,9(12)13)8-4-6-16-7-5-8/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid?
3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid has a molecular weight of 246.26 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methoxy-2-(oxan-4-yl)-3-oxopropanoic acid is sourced from PubChem (CID 54331542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).