(2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate

C12H14O10 — CID 57322525

IUPAC(2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate
SMILESCC(=O)OCC(=O)OC(=O)C(OC(=O)COC(C)=O)C(C)=O
InChIInChI=1S/C12H14O10/c1-6(13)11(21-9(16)4-19-7(2)14)12(18)22-10(17)5-20-8(3)15/h11H,4-5H2,1-3H3
InChIKeyKMXBOKWATGUZMT-UHFFFAOYSA-N
MW318.23 g/mol
LogP-1.32
Rot. Bonds7

About (2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate

(2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate (PubChem CID 57322525) has the molecular formula C12H14O10 and a molecular weight of 318.23 g/mol. Its IUPAC name is (2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate.

Molecular Properties

Compound Name(2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate
PubChem CID57322525
Molecular FormulaC12H14O10
Molecular Weight318.23 g/mol
Exact Mass318.06
IUPAC Name(2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate
SMILESCC(=O)OCC(=O)OC(=O)C(OC(=O)COC(C)=O)C(C)=O
InChIInChI=1S/C12H14O10/c1-6(13)11(21-9(16)4-19-7(2)14)12(18)22-10(17)5-20-8(3)15/h11H,4-5H2,1-3H3
InChIKeyKMXBOKWATGUZMT-UHFFFAOYSA-N
XLogP-1.32
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-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-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate?
The IUPAC name of (2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate (CID 57322525) is (2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate.
What is the SMILES notation for (2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate?
The canonical SMILES for (2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate is CC(=O)OCC(=O)OC(=O)C(OC(=O)COC(C)=O)C(C)=O.
What is the InChIKey of (2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate?
The InChIKey is KMXBOKWATGUZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O10/c1-6(13)11(21-9(16)4-19-7(2)14)12(18)22-10(17)5-20-8(3)15/h11H,4-5H2,1-3H3.
What are the key properties of (2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate?
(2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate has a molecular weight of 318.23 g/mol, XLogP of -1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxyacetyl) 2-(2-acetyloxyacetyl)oxy-3-oxobutanoate is sourced from PubChem (CID 57322525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).