prop-2-enoyl oxirene-2-carboperoxoate;hydrate

C6H6O6 — CID 156773444

IUPACprop-2-enoyl oxirene-2-carboperoxoate;hydrate
SMILESC=CC(=O)OOC(=O)C1=CO1.O
InChIInChI=1S/C6H4O5.H2O/c1-2-5(7)10-11-6(8)4-3-9-4;/h2-3H,1H2;1H2
InChIKeyVYGDMIYJDQAQGV-UHFFFAOYSA-N
MW174.11 g/mol
LogP-0.78
Rot. Bonds2

About prop-2-enoyl oxirene-2-carboperoxoate;hydrate

prop-2-enoyl oxirene-2-carboperoxoate;hydrate (PubChem CID 156773444) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is prop-2-enoyl oxirene-2-carboperoxoate;hydrate.

Molecular Properties

Compound Nameprop-2-enoyl oxirene-2-carboperoxoate;hydrate
PubChem CID156773444
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Nameprop-2-enoyl oxirene-2-carboperoxoate;hydrate
SMILESC=CC(=O)OOC(=O)C1=CO1.O
InChIInChI=1S/C6H4O5.H2O/c1-2-5(7)10-11-6(8)4-3-9-4;/h2-3H,1H2;1H2
InChIKeyVYGDMIYJDQAQGV-UHFFFAOYSA-N
XLogP-0.78
TPSA96.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
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'}

Analyze prop-2-enoyl oxirene-2-carboperoxoate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enoyl 3-hydroxy-2,3-dihydrofuran-4-carboperoxoate
CID 176729362
prop-2-enoyl 4,4-dimethylcyclopentene-1-carboperoxoate
CID 153408459
propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate
CID 18506015
prop-2-enoyl 2-ethyl-4-methylbenzenecarboperoxoate
CID 174614301
amino prop-2-eneperoxoate
CID 54317531
oxirane;prop-2-enoyloxy prop-2-eneperoxoate
CID 88522939
(2,2,2-trifluoroacetyl) prop-2-eneperoxoate
CID 140517984
(2,5-dioxopyrrol-1-yl) prop-2-enoate
CID 87099539
methyl prop-2-eneperoxoate;methyl prop-2-enoate
CID 158304508
ethyl prop-2-eneperoxoate
CID 18352416
4H-1,3-dioxin-5-yl prop-2-enoate
CID 168866481
carbamic acid;methyl prop-2-eneperoxoate
CID 160528403

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl oxirene-2-carboperoxoate;hydrate?
The IUPAC name of prop-2-enoyl oxirene-2-carboperoxoate;hydrate (CID 156773444) is prop-2-enoyl oxirene-2-carboperoxoate;hydrate.
What is the SMILES notation for prop-2-enoyl oxirene-2-carboperoxoate;hydrate?
The canonical SMILES for prop-2-enoyl oxirene-2-carboperoxoate;hydrate is C=CC(=O)OOC(=O)C1=CO1.O.
What is the InChIKey of prop-2-enoyl oxirene-2-carboperoxoate;hydrate?
The InChIKey is VYGDMIYJDQAQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O5.H2O/c1-2-5(7)10-11-6(8)4-3-9-4;/h2-3H,1H2;1H2.
What are the key properties of prop-2-enoyl oxirene-2-carboperoxoate;hydrate?
prop-2-enoyl oxirene-2-carboperoxoate;hydrate has a molecular weight of 174.11 g/mol, XLogP of -0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl oxirene-2-carboperoxoate;hydrate is sourced from PubChem (CID 156773444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).