ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol

C26H44O3 — CID 145222874

IUPACethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
SMILESCC.OO.Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C24H36O.C2H6.H2O2/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-2/h16-20,25H,1-15H2;1-2H3;1-2H
InChIKeyDNFGWJWXRDLFCB-UHFFFAOYSA-N
MW404.64 g/mol
LogP8.58
Rot. Bonds3

About ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol

ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol (PubChem CID 145222874) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol.

Molecular Properties

Compound Nameethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
PubChem CID145222874
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Nameethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
SMILESCC.OO.Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C24H36O.C2H6.H2O2/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-2/h16-20,25H,1-15H2;1-2H3;1-2H
InChIKeyDNFGWJWXRDLFCB-UHFFFAOYSA-N
XLogP8.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-amino-4,6-dicyclohexylphenol
CID 139812455
2-amino-4,6-dicyclohexylphenol;hydrochloride
CID 139812454
2,4-di(cycloheptyl)-6-phenylphenol;2,4-dicyclohexyl-6-phenylphenol;2,4-di(cyclooctyl)-6-phenylphenol;2,4-dicyclopentyl-6-phenylphenol
CID 158976886
4-amino-2,6-dicyclohexylphenol
CID 18959879
1,3,5-tricyclopentylbenzene
CID 611596
1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
4-cyclooctyl-2,6-difluorophenol
CID 151133055
2,6-diamino-4-cyclohexylphenol
CID 12501819
CID 91016004
CID 91016004
2,6-dicyclohexyl-4-[1-(3,5-dicyclohexyl-4-hydroxyphenyl)hexyl]phenol
CID 139824988
3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid
CID 141043472
1,3,5-tricyclohexyl-2-methylperoxybenzene
CID 145144196

Frequently Asked Questions

What is the IUPAC name of ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol?
The IUPAC name of ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol (CID 145222874) is ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol.
What is the SMILES notation for ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol?
The canonical SMILES for ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol is CC.OO.Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol?
The InChIKey is DNFGWJWXRDLFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O.C2H6.H2O2/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-2/h16-20,25H,1-15H2;1-2H3;1-2H.
What are the key properties of ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol?
ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol has a molecular weight of 404.64 g/mol, XLogP of 8.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol is sourced from PubChem (CID 145222874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).