6-tert-butylperoxy-6-methylpyran-3-one

C10H16O4 — CID 11401384

IUPAC6-tert-butylperoxy-6-methylpyran-3-one
SMILESCC(C)(C)OOC1(C)C=CC(=O)CO1
InChIInChI=1S/C10H16O4/c1-9(2,3)13-14-10(4)6-5-8(11)7-12-10/h5-6H,7H2,1-4H3
InChIKeyRSAYVQOCMRQGKP-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.60
Rot. Bonds2

About 6-tert-butylperoxy-6-methylpyran-3-one

6-tert-butylperoxy-6-methylpyran-3-one (PubChem CID 11401384) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 6-tert-butylperoxy-6-methylpyran-3-one.

Molecular Properties

Compound Name6-tert-butylperoxy-6-methylpyran-3-one
PubChem CID11401384
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name6-tert-butylperoxy-6-methylpyran-3-one
SMILESCC(C)(C)OOC1(C)C=CC(=O)CO1
InChIInChI=1S/C10H16O4/c1-9(2,3)13-14-10(4)6-5-8(11)7-12-10/h5-6H,7H2,1-4H3
InChIKeyRSAYVQOCMRQGKP-UHFFFAOYSA-N
XLogP1.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 6-tert-butylperoxy-6-methylpyran-3-one?
The IUPAC name of 6-tert-butylperoxy-6-methylpyran-3-one (CID 11401384) is 6-tert-butylperoxy-6-methylpyran-3-one.
What is the SMILES notation for 6-tert-butylperoxy-6-methylpyran-3-one?
The canonical SMILES for 6-tert-butylperoxy-6-methylpyran-3-one is CC(C)(C)OOC1(C)C=CC(=O)CO1.
What is the InChIKey of 6-tert-butylperoxy-6-methylpyran-3-one?
The InChIKey is RSAYVQOCMRQGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-9(2,3)13-14-10(4)6-5-8(11)7-12-10/h5-6H,7H2,1-4H3.
What are the key properties of 6-tert-butylperoxy-6-methylpyran-3-one?
6-tert-butylperoxy-6-methylpyran-3-one has a molecular weight of 200.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylperoxy-6-methylpyran-3-one is sourced from PubChem (CID 11401384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).