5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene

C13H20O2 — CID 22590644

IUPAC5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene
SMILESOOCC1(C2CCCCC2)C=CC=CC1
InChIInChI=1S/C13H20O2/c14-15-11-13(9-5-2-6-10-13)12-7-3-1-4-8-12/h2,5-6,9,12,14H,1,3-4,7-8,10-11H2
InChIKeyOKJZNULVXAMOAU-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.56
Rot. Bonds3

About 5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene

5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene (PubChem CID 22590644) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene
PubChem CID22590644
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene
SMILESOOCC1(C2CCCCC2)C=CC=CC1
InChIInChI=1S/C13H20O2/c14-15-11-13(9-5-2-6-10-13)12-7-3-1-4-8-12/h2,5-6,9,12,14H,1,3-4,7-8,10-11H2
InChIKeyOKJZNULVXAMOAU-UHFFFAOYSA-N
XLogP3.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene (CID 22590644) is 5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene is OOCC1(C2CCCCC2)C=CC=CC1.
What is the InChIKey of 5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene?
The InChIKey is OKJZNULVXAMOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c14-15-11-13(9-5-2-6-10-13)12-7-3-1-4-8-12/h2,5-6,9,12,14H,1,3-4,7-8,10-11H2.
What are the key properties of 5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene?
5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene has a molecular weight of 208.30 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-5-(hydroperoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 22590644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).