[2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate

C14H24O6S — CID 142670436

IUPAC[2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate
SMILESCCCCCCCC(=O)OOCC1OC(OC(C)=O)CS1
InChIInChI=1S/C14H24O6S/c1-3-4-5-6-7-8-12(16)20-17-9-14-19-13(10-21-14)18-11(2)15/h13-14H,3-10H2,1-2H3
InChIKeyMZCUIDVIQBVOSR-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.80
Rot. Bonds10

About [2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate

[2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate (PubChem CID 142670436) has the molecular formula C14H24O6S and a molecular weight of 320.41 g/mol. Its IUPAC name is [2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate.

Molecular Properties

Compound Name[2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate
PubChem CID142670436
Molecular FormulaC14H24O6S
Molecular Weight320.41 g/mol
Exact Mass320.13
IUPAC Name[2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate
SMILESCCCCCCCC(=O)OOCC1OC(OC(C)=O)CS1
InChIInChI=1S/C14H24O6S/c1-3-4-5-6-7-8-12(16)20-17-9-14-19-13(10-21-14)18-11(2)15/h13-14H,3-10H2,1-2H3
InChIKeyMZCUIDVIQBVOSR-UHFFFAOYSA-N
XLogP2.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate?
The IUPAC name of [2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate (CID 142670436) is [2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate.
What is the SMILES notation for [2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate?
The canonical SMILES for [2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate is CCCCCCCC(=O)OOCC1OC(OC(C)=O)CS1.
What is the InChIKey of [2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate?
The InChIKey is MZCUIDVIQBVOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6S/c1-3-4-5-6-7-8-12(16)20-17-9-14-19-13(10-21-14)18-11(2)15/h13-14H,3-10H2,1-2H3.
What are the key properties of [2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate?
[2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate has a molecular weight of 320.41 g/mol, XLogP of 2.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octanoylperoxymethyl)-1,3-oxathiolan-5-yl] acetate is sourced from PubChem (CID 142670436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).