1,4-dihydroperoxy-1,4-dimethylcyclohexane

C8H16O4 — CID 141414121

IUPAC1,4-dihydroperoxy-1,4-dimethylcyclohexane
SMILESCC1(OO)CCC(C)(OO)CC1
InChIInChI=1S/C8H16O4/c1-7(11-9)3-5-8(2,12-10)6-4-7/h9-10H,3-6H2,1-2H3
InChIKeyFJVQRHVTCPSWAA-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.06
Rot. Bonds2

About 1,4-dihydroperoxy-1,4-dimethylcyclohexane

1,4-dihydroperoxy-1,4-dimethylcyclohexane (PubChem CID 141414121) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1,4-dihydroperoxy-1,4-dimethylcyclohexane.

Molecular Properties

Compound Name1,4-dihydroperoxy-1,4-dimethylcyclohexane
PubChem CID141414121
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name1,4-dihydroperoxy-1,4-dimethylcyclohexane
SMILESCC1(OO)CCC(C)(OO)CC1
InChIInChI=1S/C8H16O4/c1-7(11-9)3-5-8(2,12-10)6-4-7/h9-10H,3-6H2,1-2H3
InChIKeyFJVQRHVTCPSWAA-UHFFFAOYSA-N
XLogP2.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.06
H-Bond Donors ≤ 52
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

1,4-Cyclohexanediol, 1,4-dimethyl-,
CID 300683
1,4-Dimethylcyclohexane-1-peroxol
CID 13699719
1,4-Bis(tert-butylperoxy)-1,4-dimethylcyclohexane
CID 19906449
Ethane;1-hydroperoxy-1-methylcyclohexane
CID 162284117

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroperoxy-1,4-dimethylcyclohexane?
The IUPAC name of 1,4-dihydroperoxy-1,4-dimethylcyclohexane (CID 141414121) is 1,4-dihydroperoxy-1,4-dimethylcyclohexane.
What is the SMILES notation for 1,4-dihydroperoxy-1,4-dimethylcyclohexane?
The canonical SMILES for 1,4-dihydroperoxy-1,4-dimethylcyclohexane is CC1(OO)CCC(C)(OO)CC1.
What is the InChIKey of 1,4-dihydroperoxy-1,4-dimethylcyclohexane?
The InChIKey is FJVQRHVTCPSWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-7(11-9)3-5-8(2,12-10)6-4-7/h9-10H,3-6H2,1-2H3.
What are the key properties of 1,4-dihydroperoxy-1,4-dimethylcyclohexane?
1,4-dihydroperoxy-1,4-dimethylcyclohexane has a molecular weight of 176.21 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroperoxy-1,4-dimethylcyclohexane is sourced from PubChem (CID 141414121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).