1,1-dihydroperoxy-3,3,5-trimethylcyclohexane

C9H18O4 — CID 126681000

IUPAC1,1-dihydroperoxy-3,3,5-trimethylcyclohexane
SMILESCC1CC(C)(C)CC(OO)(OO)C1
InChIInChI=1S/C9H18O4/c1-7-4-8(2,3)6-9(5-7,12-10)13-11/h7,10-11H,4-6H2,1-3H3
InChIKeyILPQFTYKKKDZMD-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.51
Rot. Bonds2

About 1,1-dihydroperoxy-3,3,5-trimethylcyclohexane

1,1-dihydroperoxy-3,3,5-trimethylcyclohexane (PubChem CID 126681000) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1,1-dihydroperoxy-3,3,5-trimethylcyclohexane.

Molecular Properties

Compound Name1,1-dihydroperoxy-3,3,5-trimethylcyclohexane
PubChem CID126681000
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name1,1-dihydroperoxy-3,3,5-trimethylcyclohexane
SMILESCC1CC(C)(C)CC(OO)(OO)C1
InChIInChI=1S/C9H18O4/c1-7-4-8(2,3)6-9(5-7,12-10)13-11/h7,10-11H,4-6H2,1-3H3
InChIKeyILPQFTYKKKDZMD-UHFFFAOYSA-N
XLogP2.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1,1-Bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
CID 93038
1,1-Bis(t-hexylperoxy)-3,3,5-trimethyl cyclohexane
CID 21880437
4-tert-Butylcyclohexane-1,1-diperoxol
CID 16750617
Butyl-peroxy-3,3,5-trimethyl cyclohexane
CID 18615335
1,3,3-Trimethyl-cyclohexyl-hydroperoxyd
CID 129629093
1,1,5-Trimethyl-3,3-bis[(2-methylbutan-2-yl)peroxy]cyclohexane
CID 22720095
1-Hydroperoxy-1-(1-hydroperoxy-3,3,5,5-tetramethylcyclohexyl)peroxy-3,3,5,5-tetramethylcyclohexane
CID 12217483
Dihydroperoxyisopropylmethylcyclohexane
CID 139599844
1,1-Dihydroperoxy-4-(2-methylbutan-2-yl)cyclohexane
CID 154714550
1-Hydroperoxy-1-(1-hydroperoxy-3-methylcyclohexyl)peroxy-3-methylcyclohexane
CID 12217481
1-Hydroperoxy-1-(1-hydroperoxy-3,3,5-trimethylcyclohexyl)peroxy-3,3,5-trimethylcyclohexane
CID 12217482
1-Tert-butylperoxy-1,3,5-trimethylcyclohexane
CID 17764409

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroperoxy-3,3,5-trimethylcyclohexane?
The IUPAC name of 1,1-dihydroperoxy-3,3,5-trimethylcyclohexane (CID 126681000) is 1,1-dihydroperoxy-3,3,5-trimethylcyclohexane.
What is the SMILES notation for 1,1-dihydroperoxy-3,3,5-trimethylcyclohexane?
The canonical SMILES for 1,1-dihydroperoxy-3,3,5-trimethylcyclohexane is CC1CC(C)(C)CC(OO)(OO)C1.
What is the InChIKey of 1,1-dihydroperoxy-3,3,5-trimethylcyclohexane?
The InChIKey is ILPQFTYKKKDZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-7-4-8(2,3)6-9(5-7,12-10)13-11/h7,10-11H,4-6H2,1-3H3.
What are the key properties of 1,1-dihydroperoxy-3,3,5-trimethylcyclohexane?
1,1-dihydroperoxy-3,3,5-trimethylcyclohexane has a molecular weight of 190.24 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroperoxy-3,3,5-trimethylcyclohexane is sourced from PubChem (CID 126681000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).