oxan-2-yl 2-methylprop-2-eneperoxoate

C9H14O4 — CID 18699534

IUPACoxan-2-yl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC1CCCCO1
InChIInChI=1S/C9H14O4/c1-7(2)9(10)13-12-8-5-3-4-6-11-8/h8H,1,3-6H2,2H3
InChIKeyAYVUCSNXLKDIQM-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.56
Rot. Bonds3

About oxan-2-yl 2-methylprop-2-eneperoxoate

oxan-2-yl 2-methylprop-2-eneperoxoate (PubChem CID 18699534) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is oxan-2-yl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Nameoxan-2-yl 2-methylprop-2-eneperoxoate
PubChem CID18699534
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameoxan-2-yl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC1CCCCO1
InChIInChI=1S/C9H14O4/c1-7(2)9(10)13-12-8-5-3-4-6-11-8/h8H,1,3-6H2,2H3
InChIKeyAYVUCSNXLKDIQM-UHFFFAOYSA-N
XLogP1.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.56
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 oxan-2-yl 2-methylprop-2-eneperoxoate?
The IUPAC name of oxan-2-yl 2-methylprop-2-eneperoxoate (CID 18699534) is oxan-2-yl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for oxan-2-yl 2-methylprop-2-eneperoxoate?
The canonical SMILES for oxan-2-yl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOC1CCCCO1.
What is the InChIKey of oxan-2-yl 2-methylprop-2-eneperoxoate?
The InChIKey is AYVUCSNXLKDIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-7(2)9(10)13-12-8-5-3-4-6-11-8/h8H,1,3-6H2,2H3.
What are the key properties of oxan-2-yl 2-methylprop-2-eneperoxoate?
oxan-2-yl 2-methylprop-2-eneperoxoate has a molecular weight of 186.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 18699534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).