cyclohexylbenzene;hydrogen peroxide;hydrate

C12H22O5 — CID 174910153

IUPACcyclohexylbenzene;hydrogen peroxide;hydrate
SMILESO.OO.OO.c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C12H16.2H2O2.H2O/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2;/h1,3-4,7-8,12H,2,5-6,9-10H2;2*1-2H;1H2
InChIKeyNIDQPFGJOVYDSD-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.94
Rot. Bonds1

About cyclohexylbenzene;hydrogen peroxide;hydrate

cyclohexylbenzene;hydrogen peroxide;hydrate (PubChem CID 174910153) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is cyclohexylbenzene;hydrogen peroxide;hydrate.

Molecular Properties

Compound Namecyclohexylbenzene;hydrogen peroxide;hydrate
PubChem CID174910153
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namecyclohexylbenzene;hydrogen peroxide;hydrate
SMILESO.OO.OO.c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C12H16.2H2O2.H2O/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2;/h1,3-4,7-8,12H,2,5-6,9-10H2;2*1-2H;1H2
InChIKeyNIDQPFGJOVYDSD-UHFFFAOYSA-N
XLogP2.94
TPSA112.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.94
H-Bond Donors ≤ 54
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

CID 159076923
CID 159076923
cyclopentylbenzene;iron
CID 158512704
1,1'-biphenyl;cyclohexylbenzene
CID 141106050
acetonitrile;cyclohexylbenzene
CID 141289539
1,3-dicyclohexylbenzene;hydrogen peroxide
CID 88772360
benzene;cyclopropylbenzene
CID 144638417
tert-butylbenzene;cyclohexylbenzene
CID 158089404
1-cyclohexyl-4-(4-cyclohexylphenyl)benzene;hydrogen peroxide
CID 175051125
cyclohexylbenzene;1,4-diethylbenzene
CID 174429743
trans-(1R,3R)-3-phenylcycloheptan-1-ol
CID 95376716
1-cyclohexyl-4-methylbenzene;toluene
CID 143243711
4-phenylcycloheptan-1-ol
CID 86167768

Frequently Asked Questions

What is the IUPAC name of cyclohexylbenzene;hydrogen peroxide;hydrate?
The IUPAC name of cyclohexylbenzene;hydrogen peroxide;hydrate (CID 174910153) is cyclohexylbenzene;hydrogen peroxide;hydrate.
What is the SMILES notation for cyclohexylbenzene;hydrogen peroxide;hydrate?
The canonical SMILES for cyclohexylbenzene;hydrogen peroxide;hydrate is O.OO.OO.c1ccc(C2CCCCC2)cc1.
What is the InChIKey of cyclohexylbenzene;hydrogen peroxide;hydrate?
The InChIKey is NIDQPFGJOVYDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.2H2O2.H2O/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2;/h1,3-4,7-8,12H,2,5-6,9-10H2;2*1-2H;1H2.
What are the key properties of cyclohexylbenzene;hydrogen peroxide;hydrate?
cyclohexylbenzene;hydrogen peroxide;hydrate has a molecular weight of 246.30 g/mol, XLogP of 2.94, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylbenzene;hydrogen peroxide;hydrate is sourced from PubChem (CID 174910153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).