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

C14H24O4 — CID 15526398

IUPAC2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one
SMILESCCCCCCC1(CC)OC(C)(OO)C=CC1=O
InChIInChI=1S/C14H24O4/c1-4-6-7-8-10-14(5-2)12(15)9-11-13(3,17-14)18-16/h9,11,16H,4-8,10H2,1-3H3
InChIKeyCNQLMWPTXWHEDU-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.47
Rot. Bonds7

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

2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one (PubChem CID 15526398) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one.

Molecular Properties

Compound Name2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one
PubChem CID15526398
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one
SMILESCCCCCCC1(CC)OC(C)(OO)C=CC1=O
InChIInChI=1S/C14H24O4/c1-4-6-7-8-10-14(5-2)12(15)9-11-13(3,17-14)18-16/h9,11,16H,4-8,10H2,1-3H3
InChIKeyCNQLMWPTXWHEDU-UHFFFAOYSA-N
XLogP3.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.47
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

6-Tert-butylperoxy-2-heptyl-6-methylpyran-3-one
CID 11174032
2-Cyclohexyl-6-hydroperoxy-6-methylpyran-3-one
CID 11310684
2-Hydroxy-2-methyl-1-oxaspiro[5.5]undec-3-en-5-one
CID 15190721
6-Tert-butylperoxy-6-methyl-2-nonylpyran-3-one
CID 85409740
(1-Hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 134994779
2-Hydroxy-2-methyl-1-oxaspiro[5.6]dodec-3-en-5-one
CID 135075806
(2R,6R)-6-tert-butylperoxy-6-methyl-2-nonylpyran-3-one
CID 11131219
2-Hexyl-6-hydroperoxy-6-methylpyran-3-one
CID 15526395
(2S,6R)-6-heptyl-2-hydroxy-6-methyl-2H-pyran-5-one
CID 101176221
6-Hydroperoxy-6-methyl-2-octylpyran-3-one
CID 101190722

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one?
The IUPAC name of 2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one (CID 15526398) is 2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one.
What is the SMILES notation for 2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one?
The canonical SMILES for 2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one is CCCCCCC1(CC)OC(C)(OO)C=CC1=O.
What is the InChIKey of 2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one?
The InChIKey is CNQLMWPTXWHEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-6-7-8-10-14(5-2)12(15)9-11-13(3,17-14)18-16/h9,11,16H,4-8,10H2,1-3H3.
What are the key properties of 2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one?
2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one has a molecular weight of 256.34 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-hexyl-6-hydroperoxy-6-methylpyran-3-one is sourced from PubChem (CID 15526398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).