oxolan-2-yl 2-methylprop-2-eneperoxoate

C8H12O4 — CID 141130125

IUPACoxolan-2-yl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC1CCCO1
InChIInChI=1S/C8H12O4/c1-6(2)8(9)12-11-7-4-3-5-10-7/h7H,1,3-5H2,2H3
InChIKeyHQPBPUJLHMLAIW-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.17
Rot. Bonds3

About oxolan-2-yl 2-methylprop-2-eneperoxoate

oxolan-2-yl 2-methylprop-2-eneperoxoate (PubChem CID 141130125) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is oxolan-2-yl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Nameoxolan-2-yl 2-methylprop-2-eneperoxoate
PubChem CID141130125
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameoxolan-2-yl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC1CCCO1
InChIInChI=1S/C8H12O4/c1-6(2)8(9)12-11-7-4-3-5-10-7/h7H,1,3-5H2,2H3
InChIKeyHQPBPUJLHMLAIW-UHFFFAOYSA-N
XLogP1.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 oxolan-2-yl 2-methylprop-2-eneperoxoate?
The IUPAC name of oxolan-2-yl 2-methylprop-2-eneperoxoate (CID 141130125) is oxolan-2-yl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for oxolan-2-yl 2-methylprop-2-eneperoxoate?
The canonical SMILES for oxolan-2-yl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOC1CCCO1.
What is the InChIKey of oxolan-2-yl 2-methylprop-2-eneperoxoate?
The InChIKey is HQPBPUJLHMLAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(2)8(9)12-11-7-4-3-5-10-7/h7H,1,3-5H2,2H3.
What are the key properties of oxolan-2-yl 2-methylprop-2-eneperoxoate?
oxolan-2-yl 2-methylprop-2-eneperoxoate has a molecular weight of 172.18 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 141130125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).