6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one

C19H34O4 — CID 85409740

IUPAC6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one
SMILESCCCCCCCCCC1OC(C)(OOC(C)(C)C)C=CC1=O
InChIInChI=1S/C19H34O4/c1-6-7-8-9-10-11-12-13-17-16(20)14-15-19(5,21-17)23-22-18(2,3)4/h14-15,17H,6-13H2,1-5H3
InChIKeyMUMIHPOBZVBCDZ-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.11
Rot. Bonds10

About 6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one

6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one (PubChem CID 85409740) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one.

Molecular Properties

Compound Name6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one
PubChem CID85409740
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one
SMILESCCCCCCCCCC1OC(C)(OOC(C)(C)C)C=CC1=O
InChIInChI=1S/C19H34O4/c1-6-7-8-9-10-11-12-13-17-16(20)14-15-19(5,21-17)23-22-18(2,3)4/h14-15,17H,6-13H2,1-5H3
InChIKeyMUMIHPOBZVBCDZ-UHFFFAOYSA-N
XLogP5.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56667024
4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate
CID 56673951
[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate
CID 56683920
6-Tert-butylperoxy-2-heptyl-6-methylpyran-3-one
CID 11174032
2-Cyclohexyl-6-hydroperoxy-6-methylpyran-3-one
CID 11310684
2-Hexyl-6-hydroxy-6-methylpyran-3-one
CID 12360610
6-Undecylpyran-2,5-dione
CID 14827360
6-Methoxy-6-methyl-2-pentylpyran-3-one
CID 10856795
6-(Dodecyloxy)-2-propyl-2H-pyran-3(6H)-one
CID 13195912
2-decoxy-6-propyl-2H-pyran-5-one
CID 20036401
2-hexadecoxy-6-propyl-2H-pyran-5-one
CID 20036403
2-dodecoxy-6-pentyl-2H-pyran-5-one
CID 20036404

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one?
The IUPAC name of 6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one (CID 85409740) is 6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one.
What is the SMILES notation for 6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one?
The canonical SMILES for 6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one is CCCCCCCCCC1OC(C)(OOC(C)(C)C)C=CC1=O.
What is the InChIKey of 6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one?
The InChIKey is MUMIHPOBZVBCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-6-7-8-9-10-11-12-13-17-16(20)14-15-19(5,21-17)23-22-18(2,3)4/h14-15,17H,6-13H2,1-5H3.
What are the key properties of 6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one?
6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one has a molecular weight of 326.48 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one is sourced from PubChem (CID 85409740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).