oxirane;prop-2-enoyloxy prop-2-eneperoxoate

C8H10O6 — CID 88522939

IUPACoxirane;prop-2-enoyloxy prop-2-eneperoxoate
SMILESC1CO1.C=CC(=O)OOOC(=O)C=C
InChIInChI=1S/C6H6O5.C2H4O/c1-3-5(7)9-11-10-6(8)4-2;1-2-3-1/h3-4H,1-2H2;1-2H2
InChIKeyRKHCQEXSSQPDNT-UHFFFAOYSA-N
MW202.16 g/mol
LogP0.31
Rot. Bonds4

About oxirane;prop-2-enoyloxy prop-2-eneperoxoate

oxirane;prop-2-enoyloxy prop-2-eneperoxoate (PubChem CID 88522939) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is oxirane;prop-2-enoyloxy prop-2-eneperoxoate.

Molecular Properties

Compound Nameoxirane;prop-2-enoyloxy prop-2-eneperoxoate
PubChem CID88522939
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Nameoxirane;prop-2-enoyloxy prop-2-eneperoxoate
SMILESC1CO1.C=CC(=O)OOOC(=O)C=C
InChIInChI=1S/C6H6O5.C2H4O/c1-3-5(7)9-11-10-6(8)4-2;1-2-3-1/h3-4H,1-2H2;1-2H2
InChIKeyRKHCQEXSSQPDNT-UHFFFAOYSA-N
XLogP0.31
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl prop-2-enoate;1,4-dioxane
CID 174977908
nitrooxy prop-2-eneperoxoate
CID 91248374
oxirane;phenyl prop-2-enoate
CID 87443709
amino prop-2-eneperoxoate
CID 54317531
ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate
CID 121452068
(2-methyl-1,4-dioxan-2-yl) prop-2-enoate
CID 58183630
amino prop-2-enoate;hydrofluoride
CID 174948745
ethyl prop-2-eneperoxoate
CID 18352416
methyl prop-2-eneperoxoate;methyl prop-2-enoate
CID 158304508
dimethyl(silyloxy)silane;oxirane;prop-2-enoic acid
CID 173330109
prop-2-enoyl oxirene-2-carboperoxoate;hydrate
CID 156773444
6-methylheptyl prop-2-enoate;oxirane
CID 159134071

Frequently Asked Questions

What is the IUPAC name of oxirane;prop-2-enoyloxy prop-2-eneperoxoate?
The IUPAC name of oxirane;prop-2-enoyloxy prop-2-eneperoxoate (CID 88522939) is oxirane;prop-2-enoyloxy prop-2-eneperoxoate.
What is the SMILES notation for oxirane;prop-2-enoyloxy prop-2-eneperoxoate?
The canonical SMILES for oxirane;prop-2-enoyloxy prop-2-eneperoxoate is C1CO1.C=CC(=O)OOOC(=O)C=C.
What is the InChIKey of oxirane;prop-2-enoyloxy prop-2-eneperoxoate?
The InChIKey is RKHCQEXSSQPDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5.C2H4O/c1-3-5(7)9-11-10-6(8)4-2;1-2-3-1/h3-4H,1-2H2;1-2H2.
What are the key properties of oxirane;prop-2-enoyloxy prop-2-eneperoxoate?
oxirane;prop-2-enoyloxy prop-2-eneperoxoate has a molecular weight of 202.16 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxirane;prop-2-enoyloxy prop-2-eneperoxoate is sourced from PubChem (CID 88522939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).