ethane;1-hydroperoxy-1-methylcyclohexane

C9H20O2 — CID 162284117

IUPACethane;1-hydroperoxy-1-methylcyclohexane
SMILESCC.CC1(OO)CCCCC1
InChIInChI=1S/C7H14O2.C2H6/c1-7(9-8)5-3-2-4-6-7;1-2/h8H,2-6H2,1H3;1-2H3
InChIKeyPPKAADZULBBFMO-UHFFFAOYSA-N
MW160.26 g/mol
LogP3.22
Rot. Bonds1

About ethane;1-hydroperoxy-1-methylcyclohexane

ethane;1-hydroperoxy-1-methylcyclohexane (PubChem CID 162284117) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is ethane;1-hydroperoxy-1-methylcyclohexane.

Molecular Properties

Compound Nameethane;1-hydroperoxy-1-methylcyclohexane
PubChem CID162284117
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Nameethane;1-hydroperoxy-1-methylcyclohexane
SMILESCC.CC1(OO)CCCCC1
InChIInChI=1S/C7H14O2.C2H6/c1-7(9-8)5-3-2-4-6-7;1-2/h8H,2-6H2,1H3;1-2H3
InChIKeyPPKAADZULBBFMO-UHFFFAOYSA-N
XLogP3.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.22
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

1-Ethylcyclohexanol
CID 16021
1-Butylcyclohexanol
CID 138505
1-Propylcyclohexanol
CID 138504
1-Methylcyclohexyl hydroperoxide
CID 138393
1-Hexyl-1-hydroperoxycyclohexane
CID 164665698
4-Ethyl-4-hydroperoxyoctane
CID 11182923
2-Cyclohexylpropane-2-peroxol
CID 12431021
2-Methylheptane-2-peroxol
CID 12809145
Di(1-methyl-cyclohexyl)peroxide
CID 19090310
1-Ethyl-cyclohexyl-hydroperoxide
CID 21540145
4-Propylheptane-4-peroxol
CID 71383710
Hydroperoxide, 1-isopropylcyclohexyl
CID 44151552

Frequently Asked Questions

What is the IUPAC name of ethane;1-hydroperoxy-1-methylcyclohexane?
The IUPAC name of ethane;1-hydroperoxy-1-methylcyclohexane (CID 162284117) is ethane;1-hydroperoxy-1-methylcyclohexane.
What is the SMILES notation for ethane;1-hydroperoxy-1-methylcyclohexane?
The canonical SMILES for ethane;1-hydroperoxy-1-methylcyclohexane is CC.CC1(OO)CCCCC1.
What is the InChIKey of ethane;1-hydroperoxy-1-methylcyclohexane?
The InChIKey is PPKAADZULBBFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C2H6/c1-7(9-8)5-3-2-4-6-7;1-2/h8H,2-6H2,1H3;1-2H3.
What are the key properties of ethane;1-hydroperoxy-1-methylcyclohexane?
ethane;1-hydroperoxy-1-methylcyclohexane has a molecular weight of 160.26 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-hydroperoxy-1-methylcyclohexane is sourced from PubChem (CID 162284117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).