1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane

C14H26O10 — CID 57354778

IUPAC1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane
SMILESCC1(OOC2(C)CCCCC2(OO)OO)CCCCC1(OO)OO
InChIInChI=1S/C14H26O10/c1-11(7-3-5-9-13(11,19-15)20-16)23-24-12(2)8-4-6-10-14(12,21-17)22-18/h15-18H,3-10H2,1-2H3
InChIKeyXCWWQPUMWWTKRK-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.95
Rot. Bonds7

About 1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane

1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane (PubChem CID 57354778) has the molecular formula C14H26O10 and a molecular weight of 354.35 g/mol. Its IUPAC name is 1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane.

Molecular Properties

Compound Name1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane
PubChem CID57354778
Molecular FormulaC14H26O10
Molecular Weight354.35 g/mol
Exact Mass354.15
IUPAC Name1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane
SMILESCC1(OOC2(C)CCCCC2(OO)OO)CCCCC1(OO)OO
InChIInChI=1S/C14H26O10/c1-11(7-3-5-9-13(11,19-15)20-16)23-24-12(2)8-4-6-10-14(12,21-17)22-18/h15-18H,3-10H2,1-2H3
InChIKeyXCWWQPUMWWTKRK-UHFFFAOYSA-N
XLogP2.95
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-hydroperoxy-1-(1-hydroperoxycyclopentyl)peroxycyclopentane
CID 12551189
1,1,2,2-tetramethoxycyclohexane
CID 2733429
1,4-dihydroperoxy-1,4-dimethylcyclohexane
CID 141414121
1-hydroperoxy-1-methylperoxycyclododecane
CID 11118348
3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 10560108
bis(1-methylcyclohexyl) oxalate
CID 154101354
1-methylcyclopentane-1-carboperoxoic acid
CID 156838761
(1,2,2-trimethylcyclohexyl) dihydrogen phosphate
CID 139774978
ethyl 2-(1-methylcyclopentyl)-2-oxoacetate
CID 170947552
lithium 1-methylcyclopentan-1-ol
CID 18764027
(1-methylcyclopentyl) 3-hydroxy-2-methylprop-2-enoate
CID 174731206
(1-hydroperoxycyclohexyl)-methyldiazene
CID 71366709

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane?
The IUPAC name of 1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane (CID 57354778) is 1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane.
What is the SMILES notation for 1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane?
The canonical SMILES for 1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane is CC1(OOC2(C)CCCCC2(OO)OO)CCCCC1(OO)OO.
What is the InChIKey of 1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane?
The InChIKey is XCWWQPUMWWTKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O10/c1-11(7-3-5-9-13(11,19-15)20-16)23-24-12(2)8-4-6-10-14(12,21-17)22-18/h15-18H,3-10H2,1-2H3.
What are the key properties of 1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane?
1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane has a molecular weight of 354.35 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dihydroperoxy-1-methylcyclohexyl)peroxy-2,2-dihydroperoxy-1-methylcyclohexane is sourced from PubChem (CID 57354778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).