cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane

C29H58O8 — CID 161151238

IUPACcyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane
SMILESC.C1=CCCCC1.C1CCC2OC2C1.CCCCCCCC(=O)O.CCCCCCCC(=O)OO.OO
InChIInChI=1S/C8H16O3.C8H16O2.C6H10O.C6H10.CH4.H2O2/c1-2-3-4-5-6-7-8(9)11-10;1-2-3-4-5-6-7-8(9)10;1-2-4-6-5(3-1)7-6;1-2-4-6-5-3-1;;1-2/h10H,2-7H2,1H3;2-7H2,1H3,(H,9,10);5-6H,1-4H2;1-2H,3-6H2;1H4;1-2H
InChIKeyUOSADWMNTHLLRG-UHFFFAOYSA-N
MW534.78 g/mol
LogP8.89
Rot. Bonds12

About cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane

cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane (PubChem CID 161151238) has the molecular formula C29H58O8 and a molecular weight of 534.78 g/mol. Its IUPAC name is cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Namecyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane
PubChem CID161151238
Molecular FormulaC29H58O8
Molecular Weight534.78 g/mol
Exact Mass534.41
IUPAC Namecyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane
SMILESC.C1=CCCCC1.C1CCC2OC2C1.CCCCCCCC(=O)O.CCCCCCCC(=O)OO.OO
InChIInChI=1S/C8H16O3.C8H16O2.C6H10O.C6H10.CH4.H2O2/c1-2-3-4-5-6-7-8(9)11-10;1-2-3-4-5-6-7-8(9)10;1-2-4-6-5(3-1)7-6;1-2-4-6-5-3-1;;1-2/h10H,2-7H2,1H3;2-7H2,1H3,(H,9,10);5-6H,1-4H2;1-2H,3-6H2;1H4;1-2H
InChIKeyUOSADWMNTHLLRG-UHFFFAOYSA-N
XLogP8.89
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 58.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

cyclohexene;bis(nonanoic acid)
CID 159857878
cyclobutyl pentadecanoate
CID 46229794
tetradecaneperoxoic acid;titanium
CID 87908201
16-hydroperoxy-16-oxohexadecanoic acid
CID 141025407
9-hydroperoxy-9-oxononanoic acid
CID 54396666
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
butaneperoxoic acid;octadecaneperoxoic acid
CID 175012796
lithium;hydride;octadecaneperoxoic acid
CID 173037900
CID 87129001
CID 87129001
heptanoic acid;methane
CID 159146715
tris(cyclododecanol);hexadecanoic acid
CID 175985554
azane;cyclohexylcyclohexane;dodecanoic acid
CID 173305260

Frequently Asked Questions

What is the IUPAC name of cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane?
The IUPAC name of cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane (CID 161151238) is cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane is C.C1=CCCCC1.C1CCC2OC2C1.CCCCCCCC(=O)O.CCCCCCCC(=O)OO.OO.
What is the InChIKey of cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane?
The InChIKey is UOSADWMNTHLLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3.C8H16O2.C6H10O.C6H10.CH4.H2O2/c1-2-3-4-5-6-7-8(9)11-10;1-2-3-4-5-6-7-8(9)10;1-2-4-6-5(3-1)7-6;1-2-4-6-5-3-1;;1-2/h10H,2-7H2,1H3;2-7H2,1H3,(H,9,10);5-6H,1-4H2;1-2H,3-6H2;1H4;1-2H.
What are the key properties of cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane?
cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane has a molecular weight of 534.78 g/mol, XLogP of 8.89, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene;hydrogen peroxide;methane;octaneperoxoic acid;octanoic acid;7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 161151238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).