acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate

C15H22O10 — CID 158232955

IUPACacetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate
SMILESCC(=O)CC(=O)OC(C)=O.CC(=O)COC(C)=O.CC(=O)OC(C)=O
InChIInChI=1S/C6H8O4.C5H8O3.C4H6O3/c1-4(7)3-6(9)10-5(2)8;1-4(6)3-8-5(2)7;1-3(5)7-4(2)6/h3H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyGEPNKLCZOZMZEG-UHFFFAOYSA-N
MW362.33 g/mol
LogP0.29
Rot. Bonds4

About acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate

acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate (PubChem CID 158232955) has the molecular formula C15H22O10 and a molecular weight of 362.33 g/mol. Its IUPAC name is acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate.

Molecular Properties

Compound Nameacetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate
PubChem CID158232955
Molecular FormulaC15H22O10
Molecular Weight362.33 g/mol
Exact Mass362.12
IUPAC Nameacetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate
SMILESCC(=O)CC(=O)OC(C)=O.CC(=O)COC(C)=O.CC(=O)OC(C)=O
InChIInChI=1S/C6H8O4.C5H8O3.C4H6O3/c1-4(7)3-6(9)10-5(2)8;1-4(6)3-8-5(2)7;1-3(5)7-4(2)6/h3H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyGEPNKLCZOZMZEG-UHFFFAOYSA-N
XLogP0.29
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 50.29
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 acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate 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 acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate?
The IUPAC name of acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate (CID 158232955) is acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate.
What is the SMILES notation for acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate?
The canonical SMILES for acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate is CC(=O)CC(=O)OC(C)=O.CC(=O)COC(C)=O.CC(=O)OC(C)=O.
What is the InChIKey of acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate?
The InChIKey is GEPNKLCZOZMZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C5H8O3.C4H6O3/c1-4(7)3-6(9)10-5(2)8;1-4(6)3-8-5(2)7;1-3(5)7-4(2)6/h3H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate?
acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate has a molecular weight of 362.33 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate is sourced from PubChem (CID 158232955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).