1-O-ethyl 3-O-methyl 2-oxopropanedioate

C6H8O5 — CID 547672

IUPAC1-O-ethyl 3-O-methyl 2-oxopropanedioate
SMILESCCOC(=O)C(=O)C(=O)OC
InChIInChI=1S/C6H8O5/c1-3-11-6(9)4(7)5(8)10-2/h3H2,1-2H3
InChIKeyOUCSJXYXAXNSFV-UHFFFAOYSA-N
MW160.12 g/mol
LogP-0.71
Rot. Bonds3

About 1-O-ethyl 3-O-methyl 2-oxopropanedioate

1-O-ethyl 3-O-methyl 2-oxopropanedioate (PubChem CID 547672) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-oxopropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-oxopropanedioate
PubChem CID547672
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name1-O-ethyl 3-O-methyl 2-oxopropanedioate
SMILESCCOC(=O)C(=O)C(=O)OC
InChIInChI=1S/C6H8O5/c1-3-11-6(9)4(7)5(8)10-2/h3H2,1-2H3
InChIKeyOUCSJXYXAXNSFV-UHFFFAOYSA-N
XLogP-0.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-oxopropanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-oxopropanedioate (CID 547672) is 1-O-ethyl 3-O-methyl 2-oxopropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-oxopropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-oxopropanedioate is CCOC(=O)C(=O)C(=O)OC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-oxopropanedioate?
The InChIKey is OUCSJXYXAXNSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-3-11-6(9)4(7)5(8)10-2/h3H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-oxopropanedioate?
1-O-ethyl 3-O-methyl 2-oxopropanedioate has a molecular weight of 160.12 g/mol, XLogP of -0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-oxopropanedioate is sourced from PubChem (CID 547672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).