propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate

C12H22O5 — CID 87227963

IUPACpropan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate
SMILESCCC(OC(C)C)(C(C)=O)C(=O)OOC(C)C
InChIInChI=1S/C12H22O5/c1-7-12(10(6)13,15-8(2)3)11(14)17-16-9(4)5/h8-9H,7H2,1-6H3
InChIKeyRUVZZSMRYWVMGM-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.03
Rot. Bonds7

About propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate

propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate (PubChem CID 87227963) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate.

Molecular Properties

Compound Namepropan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate
PubChem CID87227963
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namepropan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate
SMILESCCC(OC(C)C)(C(C)=O)C(=O)OOC(C)C
InChIInChI=1S/C12H22O5/c1-7-12(10(6)13,15-8(2)3)11(14)17-16-9(4)5/h8-9H,7H2,1-6H3
InChIKeyRUVZZSMRYWVMGM-UHFFFAOYSA-N
XLogP2.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2,2-dimethylpropaneperoxoate
CID 54308386
tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate
CID 22559387
aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)
CID 22102125
alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid
CID 175257771
methyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 174889693
propan-2-yl 2-acetamidoethaneperoxoate
CID 160931805
ethyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 6420926
bis(propan-2-yl 3-oxobutaneperoxoate);titanium
CID 87089765
alumane;2,2-di(propan-2-yloxy)butanoic acid
CID 174388834
propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate
CID 175257909
2-methyl-2-propan-2-yloxy-1-silylbutan-1-one
CID 173236358
2-oxo-2-propan-2-ylperoxyacetic acid
CID 151938347

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate?
The IUPAC name of propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate (CID 87227963) is propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate.
What is the SMILES notation for propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate?
The canonical SMILES for propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate is CCC(OC(C)C)(C(C)=O)C(=O)OOC(C)C.
What is the InChIKey of propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate?
The InChIKey is RUVZZSMRYWVMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-7-12(10(6)13,15-8(2)3)11(14)17-16-9(4)5/h8-9H,7H2,1-6H3.
What are the key properties of propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate?
propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate has a molecular weight of 246.30 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-ethyl-3-oxo-2-propan-2-yloxybutaneperoxoate is sourced from PubChem (CID 87227963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).