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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Related Compounds

[(1S)-1-cyclohexylcyclohexa-2,4-dien-1-yl]methanol
CID 141254787
1-cyclohexylcyclohexa-2,4-dien-1-ol;propan-2-one
CID 161232949
5-butyl-5-(2-cyclohexyloxyethenyl)cyclohexa-1,3-diene
CID 139960072
1-(1-cyclohexylpent-4-en-2-ynyl)cyclohexa-2,4-dien-1-ol
CID 154346301
1-cyclohexyl-2-[1-(1-cyclohexylcyclohexa-2,4-dien-1-yl)ethyl]benzene
CID 150936186
(1-cyclohexylcyclohexa-2,4-dien-1-yl)-(3,5-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
CID 151431612
spiro[4.5]deca-1,3,7,9-tetraene
CID 59741992
5-bromo-5-cyclopropyloxycyclohexa-1,3-diene
CID 68699041
(1-ethylcyclohexa-2,4-dien-1-yl) acetate
CID 70149319
3-cyclohexyl-3-propylcyclohexa-1,4-diene
CID 173011932
(1Z)-3-hydroperoxycyclodecene
CID 10397221
(2Z,4Z)-1-cyclopropylcyclonona-2,4-dien-1-ol
CID 12742760

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).