3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid

C9H14O6 — CID 19075740

IUPAC3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid
SMILESCOC(=O)C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C9H14O6/c1-13-9(12)7(8(10)11)15-6-4-2-3-5-14-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyCIYIJTDADFPOLD-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.16
Rot. Bonds4

About 3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid

3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid (PubChem CID 19075740) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid
PubChem CID19075740
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid
SMILESCOC(=O)C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C9H14O6/c1-13-9(12)7(8(10)11)15-6-4-2-3-5-14-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyCIYIJTDADFPOLD-UHFFFAOYSA-N
XLogP0.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.16
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-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid?
The IUPAC name of 3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid (CID 19075740) is 3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid.
What is the SMILES notation for 3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid?
The canonical SMILES for 3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid is COC(=O)C(OC1CCCCO1)C(=O)O.
What is the InChIKey of 3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid?
The InChIKey is CIYIJTDADFPOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-13-9(12)7(8(10)11)15-6-4-2-3-5-14-6/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid?
3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid has a molecular weight of 218.20 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid is sourced from PubChem (CID 19075740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).