1-ethoxypropyl 2-methylprop-2-eneperoxoate

C9H16O4 — CID 87228105

IUPAC1-ethoxypropyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(CC)OCC
InChIInChI=1S/C9H16O4/c1-5-8(11-6-2)12-13-9(10)7(3)4/h8H,3,5-6H2,1-2,4H3
InChIKeyIIIDEAYMOVVONJ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.81
Rot. Bonds6

About 1-ethoxypropyl 2-methylprop-2-eneperoxoate

1-ethoxypropyl 2-methylprop-2-eneperoxoate (PubChem CID 87228105) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-ethoxypropyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name1-ethoxypropyl 2-methylprop-2-eneperoxoate
PubChem CID87228105
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1-ethoxypropyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(CC)OCC
InChIInChI=1S/C9H16O4/c1-5-8(11-6-2)12-13-9(10)7(3)4/h8H,3,5-6H2,1-2,4H3
InChIKeyIIIDEAYMOVVONJ-UHFFFAOYSA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropyl 2-methylprop-2-eneperoxoate?
The IUPAC name of 1-ethoxypropyl 2-methylprop-2-eneperoxoate (CID 87228105) is 1-ethoxypropyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for 1-ethoxypropyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for 1-ethoxypropyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOC(CC)OCC.
What is the InChIKey of 1-ethoxypropyl 2-methylprop-2-eneperoxoate?
The InChIKey is IIIDEAYMOVVONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-8(11-6-2)12-13-9(10)7(3)4/h8H,3,5-6H2,1-2,4H3.
What are the key properties of 1-ethoxypropyl 2-methylprop-2-eneperoxoate?
1-ethoxypropyl 2-methylprop-2-eneperoxoate has a molecular weight of 188.22 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 87228105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).