acetyl butaneperoxoate;3,3-dimethylaziridin-2-one

C10H17NO5 — CID 126720932

IUPACacetyl butaneperoxoate;3,3-dimethylaziridin-2-one
SMILESCC1(C)NC1=O.CCCC(=O)OOC(C)=O
InChIInChI=1S/C6H10O4.C4H7NO/c1-3-4-6(8)10-9-5(2)7;1-4(2)3(6)5-4/h3-4H2,1-2H3;1-2H3,(H,5,6)
InChIKeyBOELCULEEGBGGM-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.70
Rot. Bonds2

About acetyl butaneperoxoate;3,3-dimethylaziridin-2-one

acetyl butaneperoxoate;3,3-dimethylaziridin-2-one (PubChem CID 126720932) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is acetyl butaneperoxoate;3,3-dimethylaziridin-2-one.

Molecular Properties

Compound Nameacetyl butaneperoxoate;3,3-dimethylaziridin-2-one
PubChem CID126720932
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Nameacetyl butaneperoxoate;3,3-dimethylaziridin-2-one
SMILESCC1(C)NC1=O.CCCC(=O)OOC(C)=O
InChIInChI=1S/C6H10O4.C4H7NO/c1-3-4-6(8)10-9-5(2)7;1-4(2)3(6)5-4/h3-4H2,1-2H3;1-2H3,(H,5,6)
InChIKeyBOELCULEEGBGGM-UHFFFAOYSA-N
XLogP0.70
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

acetyl butaneperoxoate;aziridin-2-one
CID 126720861
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612
acetyl decaneperoxoate
CID 18943120
carbonochloridoyl butaneperoxoate
CID 126720955
butanoyl octaneperoxoate
CID 155389347
CID 173079195
CID 173079195
ethyl butaneperoxoate;zirconium
CID 159069953
2-aminopropanoyl butaneperoxoate
CID 139674413
acetyl ethaneperoxoate;rhodium
CID 175911498
acetyl ethaneperoxoate;propan-2-one
CID 21225532
acetyl ethaneperoxoate;ethane
CID 91004145
dibutanoyl butanedioate
CID 88643975

Frequently Asked Questions

What is the IUPAC name of acetyl butaneperoxoate;3,3-dimethylaziridin-2-one?
The IUPAC name of acetyl butaneperoxoate;3,3-dimethylaziridin-2-one (CID 126720932) is acetyl butaneperoxoate;3,3-dimethylaziridin-2-one.
What is the SMILES notation for acetyl butaneperoxoate;3,3-dimethylaziridin-2-one?
The canonical SMILES for acetyl butaneperoxoate;3,3-dimethylaziridin-2-one is CC1(C)NC1=O.CCCC(=O)OOC(C)=O.
What is the InChIKey of acetyl butaneperoxoate;3,3-dimethylaziridin-2-one?
The InChIKey is BOELCULEEGBGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C4H7NO/c1-3-4-6(8)10-9-5(2)7;1-4(2)3(6)5-4/h3-4H2,1-2H3;1-2H3,(H,5,6).
What are the key properties of acetyl butaneperoxoate;3,3-dimethylaziridin-2-one?
acetyl butaneperoxoate;3,3-dimethylaziridin-2-one has a molecular weight of 231.25 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl butaneperoxoate;3,3-dimethylaziridin-2-one is sourced from PubChem (CID 126720932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).