2-methylprop-2-eneperoxoic acid;oxepan-2-one

C10H16O5 — CID 87105082

IUPAC2-methylprop-2-eneperoxoic acid;oxepan-2-one
SMILESC=C(C)C(=O)OO.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C4H6O3/c7-6-4-2-1-3-5-8-6;1-3(2)4(5)7-6/h1-5H2;6H,1H2,2H3
InChIKeyMRDYFZHDGORBSN-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.68
Rot. Bonds1

About 2-methylprop-2-eneperoxoic acid;oxepan-2-one

2-methylprop-2-eneperoxoic acid;oxepan-2-one (PubChem CID 87105082) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-methylprop-2-eneperoxoic acid;oxepan-2-one.

Molecular Properties

Compound Name2-methylprop-2-eneperoxoic acid;oxepan-2-one
PubChem CID87105082
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2-methylprop-2-eneperoxoic acid;oxepan-2-one
SMILESC=C(C)C(=O)OO.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C4H6O3/c7-6-4-2-1-3-5-8-6;1-3(2)4(5)7-6/h1-5H2;6H,1H2,2H3
InChIKeyMRDYFZHDGORBSN-UHFFFAOYSA-N
XLogP1.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.68
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 2-methylprop-2-eneperoxoic acid;oxepan-2-one?
The IUPAC name of 2-methylprop-2-eneperoxoic acid;oxepan-2-one (CID 87105082) is 2-methylprop-2-eneperoxoic acid;oxepan-2-one.
What is the SMILES notation for 2-methylprop-2-eneperoxoic acid;oxepan-2-one?
The canonical SMILES for 2-methylprop-2-eneperoxoic acid;oxepan-2-one is C=C(C)C(=O)OO.O=C1CCCCCO1.
What is the InChIKey of 2-methylprop-2-eneperoxoic acid;oxepan-2-one?
The InChIKey is MRDYFZHDGORBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C4H6O3/c7-6-4-2-1-3-5-8-6;1-3(2)4(5)7-6/h1-5H2;6H,1H2,2H3.
What are the key properties of 2-methylprop-2-eneperoxoic acid;oxepan-2-one?
2-methylprop-2-eneperoxoic acid;oxepan-2-one has a molecular weight of 216.23 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-eneperoxoic acid;oxepan-2-one is sourced from PubChem (CID 87105082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).