acetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide

C10H17NO5 — CID 87079640

IUPACacetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC.CC(=O)OOC(C)=O
InChIInChI=1S/C6H11NO.C4H6O4/c1-4-7-6(8)5(2)3;1-3(5)7-8-4(2)6/h2,4H2,1,3H3,(H,7,8);1-2H3
InChIKeyHZVFQBNIVJLGGX-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.73
Rot. Bonds2

About acetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide

acetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide (PubChem CID 87079640) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is acetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide.

Molecular Properties

Compound Nameacetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide
PubChem CID87079640
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Nameacetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC.CC(=O)OOC(C)=O
InChIInChI=1S/C6H11NO.C4H6O4/c1-4-7-6(8)5(2)3;1-3(5)7-8-4(2)6/h2,4H2,1,3H3,(H,7,8);1-2H3
InChIKeyHZVFQBNIVJLGGX-UHFFFAOYSA-N
XLogP0.73
TPSA81.70 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 ≤ 50.73
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 ethaneperoxoate;N-ethyl-2-methylprop-2-enamide?
The IUPAC name of acetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide (CID 87079640) is acetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide.
What is the SMILES notation for acetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide?
The canonical SMILES for acetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide is C=C(C)C(=O)NCC.CC(=O)OOC(C)=O.
What is the InChIKey of acetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide?
The InChIKey is HZVFQBNIVJLGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C4H6O4/c1-4-7-6(8)5(2)3;1-3(5)7-8-4(2)6/h2,4H2,1,3H3,(H,7,8);1-2H3.
What are the key properties of acetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide?
acetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide has a molecular weight of 231.25 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl ethaneperoxoate;N-ethyl-2-methylprop-2-enamide is sourced from PubChem (CID 87079640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).