acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate

C10H15NO5 — CID 87079641

IUPACacetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate
SMILESC=C(C)C(=O)NC(CC)C(=O)OOC(C)=O
InChIInChI=1S/C10H15NO5/c1-5-8(11-9(13)6(2)3)10(14)16-15-7(4)12/h8H,2,5H2,1,3-4H3,(H,11,13)
InChIKeyLQZHBRABSHRNRM-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.48
Rot. Bonds4

About acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate

acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate (PubChem CID 87079641) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate.

Molecular Properties

Compound Nameacetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate
PubChem CID87079641
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Nameacetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate
SMILESC=C(C)C(=O)NC(CC)C(=O)OOC(C)=O
InChIInChI=1S/C10H15NO5/c1-5-8(11-9(13)6(2)3)10(14)16-15-7(4)12/h8H,2,5H2,1,3-4H3,(H,11,13)
InChIKeyLQZHBRABSHRNRM-UHFFFAOYSA-N
XLogP0.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate?
The IUPAC name of acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate (CID 87079641) is acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate.
What is the SMILES notation for acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate?
The canonical SMILES for acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate is C=C(C)C(=O)NC(CC)C(=O)OOC(C)=O.
What is the InChIKey of acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate?
The InChIKey is LQZHBRABSHRNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-5-8(11-9(13)6(2)3)10(14)16-15-7(4)12/h8H,2,5H2,1,3-4H3,(H,11,13).
What are the key properties of acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate?
acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate has a molecular weight of 229.23 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(2-methylprop-2-enoylamino)butaneperoxoate is sourced from PubChem (CID 87079641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).