2-hexyl-6-hydroperoxy-6-methylpyran-3-one

C12H20O4 — CID 15526395

IUPAC2-hexyl-6-hydroperoxy-6-methylpyran-3-one
SMILESCCCCCCC1OC(C)(OO)C=CC1=O
InChIInChI=1S/C12H20O4/c1-3-4-5-6-7-11-10(13)8-9-12(2,15-11)16-14/h8-9,11,14H,3-7H2,1-2H3
InChIKeyOWFCWHZCJCLNPU-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.69
Rot. Bonds6

About 2-hexyl-6-hydroperoxy-6-methylpyran-3-one

2-hexyl-6-hydroperoxy-6-methylpyran-3-one (PubChem CID 15526395) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-hexyl-6-hydroperoxy-6-methylpyran-3-one.

Molecular Properties

Compound Name2-hexyl-6-hydroperoxy-6-methylpyran-3-one
PubChem CID15526395
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-hexyl-6-hydroperoxy-6-methylpyran-3-one
SMILESCCCCCCC1OC(C)(OO)C=CC1=O
InChIInChI=1S/C12H20O4/c1-3-4-5-6-7-11-10(13)8-9-12(2,15-11)16-14/h8-9,11,14H,3-7H2,1-2H3
InChIKeyOWFCWHZCJCLNPU-UHFFFAOYSA-N
XLogP2.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
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

Cladospolide D
CID 10966200
[(2S)-5-oxo-2H-pyran-2-yl]methyl octanoate
CID 145961807
(3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56667024
[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate
CID 56683920
Oxacyclododec-3-ene-2,5-dione, 6-hydroxy-12-methyl-, (3E,6S,12R)-
CID 134831654
6-Hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 74399174
6-hexyl-2-hydroxy-2H-pyran-5-one
CID 10798022
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
(6S)-2-hydroxy-6-pentyl-2H-pyran-5-one
CID 14041215
(6S)-6-decyl-2-hydroxy-2H-pyran-5-one
CID 14641217

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-6-hydroperoxy-6-methylpyran-3-one?
The IUPAC name of 2-hexyl-6-hydroperoxy-6-methylpyran-3-one (CID 15526395) is 2-hexyl-6-hydroperoxy-6-methylpyran-3-one.
What is the SMILES notation for 2-hexyl-6-hydroperoxy-6-methylpyran-3-one?
The canonical SMILES for 2-hexyl-6-hydroperoxy-6-methylpyran-3-one is CCCCCCC1OC(C)(OO)C=CC1=O.
What is the InChIKey of 2-hexyl-6-hydroperoxy-6-methylpyran-3-one?
The InChIKey is OWFCWHZCJCLNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-4-5-6-7-11-10(13)8-9-12(2,15-11)16-14/h8-9,11,14H,3-7H2,1-2H3.
What are the key properties of 2-hexyl-6-hydroperoxy-6-methylpyran-3-one?
2-hexyl-6-hydroperoxy-6-methylpyran-3-one has a molecular weight of 228.29 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-6-hydroperoxy-6-methylpyran-3-one is sourced from PubChem (CID 15526395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).