methyl 2-acetyloxy-3-oxopropanoate

C6H8O5 — CID 14149598

IUPACmethyl 2-acetyloxy-3-oxopropanoate
SMILESCOC(=O)C(C=O)OC(C)=O
InChIInChI=1S/C6H8O5/c1-4(8)11-5(3-7)6(9)10-2/h3,5H,1-2H3
InChIKeyODEXTMDLRGZRFC-UHFFFAOYSA-N
MW160.12 g/mol
LogP-0.71
Rot. Bonds3

About methyl 2-acetyloxy-3-oxopropanoate

methyl 2-acetyloxy-3-oxopropanoate (PubChem CID 14149598) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is methyl 2-acetyloxy-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-3-oxopropanoate
PubChem CID14149598
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Namemethyl 2-acetyloxy-3-oxopropanoate
SMILESCOC(=O)C(C=O)OC(C)=O
InChIInChI=1S/C6H8O5/c1-4(8)11-5(3-7)6(9)10-2/h3,5H,1-2H3
InChIKeyODEXTMDLRGZRFC-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-3-oxopropanoate?
The IUPAC name of methyl 2-acetyloxy-3-oxopropanoate (CID 14149598) is methyl 2-acetyloxy-3-oxopropanoate.
What is the SMILES notation for methyl 2-acetyloxy-3-oxopropanoate?
The canonical SMILES for methyl 2-acetyloxy-3-oxopropanoate is COC(=O)C(C=O)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-3-oxopropanoate?
The InChIKey is ODEXTMDLRGZRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-4(8)11-5(3-7)6(9)10-2/h3,5H,1-2H3.
What are the key properties of methyl 2-acetyloxy-3-oxopropanoate?
methyl 2-acetyloxy-3-oxopropanoate 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 methyl 2-acetyloxy-3-oxopropanoate is sourced from PubChem (CID 14149598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).