2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate

C9H12O6 — CID 89251925

IUPAC2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCOC(=O)C(C)=O
InChIInChI=1S/C9H12O6/c1-6(10)5-8(12)14-3-4-15-9(13)7(2)11/h3-5H2,1-2H3
InChIKeyXPZBSSIHRHIGBU-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.36
Rot. Bonds6

About 2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate

2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate (PubChem CID 89251925) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate
PubChem CID89251925
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCOC(=O)C(C)=O
InChIInChI=1S/C9H12O6/c1-6(10)5-8(12)14-3-4-15-9(13)7(2)11/h3-5H2,1-2H3
InChIKeyXPZBSSIHRHIGBU-UHFFFAOYSA-N
XLogP-0.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate?
The IUPAC name of 2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate (CID 89251925) is 2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate.
What is the SMILES notation for 2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate?
The canonical SMILES for 2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCOC(=O)C(C)=O.
What is the InChIKey of 2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate?
The InChIKey is XPZBSSIHRHIGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-6(10)5-8(12)14-3-4-15-9(13)7(2)11/h3-5H2,1-2H3.
What are the key properties of 2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate?
2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate has a molecular weight of 216.19 g/mol, XLogP of -0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropanoyloxy)ethyl 3-oxobutanoate is sourced from PubChem (CID 89251925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).