[2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate

C9H14O7 — CID 155005132

IUPAC[2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COOOCC1CO1
InChIInChI=1S/C9H14O7/c1-2-9(11)13-3-7(10)4-14-16-15-6-8-5-12-8/h2,7-8,10H,1,3-6H2
InChIKeyQOQLDFQGRMBPGS-UHFFFAOYSA-N
MW234.20 g/mol
LogP-0.64
Rot. Bonds9

About [2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate

[2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate (PubChem CID 155005132) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is [2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate
PubChem CID155005132
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name[2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COOOCC1CO1
InChIInChI=1S/C9H14O7/c1-2-9(11)13-3-7(10)4-14-16-15-6-8-5-12-8/h2,7-8,10H,1,3-6H2
InChIKeyQOQLDFQGRMBPGS-UHFFFAOYSA-N
XLogP-0.64
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze [2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate with MolForge

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Related Compounds

[2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate
CID 22604997
[2-hydroxy-3-[6-(oxiran-2-ylmethoxy)hexoxy]propyl] prop-2-enoate
CID 154601558
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane
CID 91150847
2-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 141341823
[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 23045934
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 177277168
(Z)-but-2-enedioic acid;oxiran-2-ylmethyl prop-2-enoate
CID 174820193
2-hydroxypropyl prop-2-enoate;2-methyloxirane
CID 87793859
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate (CID 155005132) is [2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate is C=CC(=O)OCC(O)COOOCC1CO1.
What is the InChIKey of [2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate?
The InChIKey is QOQLDFQGRMBPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7/c1-2-9(11)13-3-7(10)4-14-16-15-6-8-5-12-8/h2,7-8,10H,1,3-6H2.
What are the key properties of [2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate?
[2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate has a molecular weight of 234.20 g/mol, XLogP of -0.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate is sourced from PubChem (CID 155005132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).