2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one

C12H18O4 — CID 11310684

IUPAC2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one
SMILESCC1(OO)C=CC(=O)C(C2CCCCC2)O1
InChIInChI=1S/C12H18O4/c1-12(16-14)8-7-10(13)11(15-12)9-5-3-2-4-6-9/h7-9,11,14H,2-6H2,1H3
InChIKeyKPALXTQKDAPIFB-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.30
Rot. Bonds2

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

2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one (PubChem CID 11310684) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one.

Molecular Properties

Compound Name2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one
PubChem CID11310684
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one
SMILESCC1(OO)C=CC(=O)C(C2CCCCC2)O1
InChIInChI=1S/C12H18O4/c1-12(16-14)8-7-10(13)11(15-12)9-5-3-2-4-6-9/h7-9,11,14H,2-6H2,1H3
InChIKeyKPALXTQKDAPIFB-UHFFFAOYSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
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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Related Compounds

2-methyl-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
CID 14802850
6-cyclohexyl-2-hydroxy-2H-pyran-5-one
CID 14641213
6-Tert-butylperoxy-2-heptyl-6-methylpyran-3-one
CID 11174032
2-Hexyl-6-hydroxy-6-methylpyran-3-one
CID 12360610
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
(5-Oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate
CID 122382413
[(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate
CID 132517052
2-[(2-Methylpropan-2-yl)oxy]-1-oxaspiro[5.5]undec-3-en-5-one
CID 162412813
6-cyclohexyl-2-octoxy-2H-pyran-5-one
CID 13195915
6-cyclohexyl-2-dodecoxy-2H-pyran-5-one
CID 20036416
(6-cyclohexyl-5-oxo-2H-pyran-2-yl) acetate
CID 20039194

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one?
The IUPAC name of 2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one (CID 11310684) is 2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one.
What is the SMILES notation for 2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one?
The canonical SMILES for 2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one is CC1(OO)C=CC(=O)C(C2CCCCC2)O1.
What is the InChIKey of 2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one?
The InChIKey is KPALXTQKDAPIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(16-14)8-7-10(13)11(15-12)9-5-3-2-4-6-9/h7-9,11,14H,2-6H2,1H3.
What are the key properties of 2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one?
2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one has a molecular weight of 226.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-hydroperoxy-6-methylpyran-3-one is sourced from PubChem (CID 11310684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).