2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol

C17H34O8 — CID 54047807

IUPAC2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol
SMILESCC1CC(C)(C)C(O)(OOO)C(OOC(C)(C)C)(OOC(C)(C)C)C1
InChIInChI=1S/C17H34O8/c1-12-10-15(8,9)17(18,24-25-19)16(11-12,22-20-13(2,3)4)23-21-14(5,6)7/h12,18-19H,10-11H2,1-9H3
InChIKeyLQTYOALILYQFTB-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.74
Rot. Bonds6

About 2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol

2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol (PubChem CID 54047807) has the molecular formula C17H34O8 and a molecular weight of 366.45 g/mol. Its IUPAC name is 2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol.

Molecular Properties

Compound Name2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol
PubChem CID54047807
Molecular FormulaC17H34O8
Molecular Weight366.45 g/mol
Exact Mass366.23
IUPAC Name2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol
SMILESCC1CC(C)(C)C(O)(OOO)C(OOC(C)(C)C)(OOC(C)(C)C)C1
InChIInChI=1S/C17H34O8/c1-12-10-15(8,9)17(18,24-25-19)16(11-12,22-20-13(2,3)4)23-21-14(5,6)7/h12,18-19H,10-11H2,1-9H3
InChIKeyLQTYOALILYQFTB-UHFFFAOYSA-N
XLogP3.74
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane
CID 88767661
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane
CID 159354799
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol
CID 174876592
1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
CID 87098085
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one
CID 121300201
2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid
CID 87924395
3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid
CID 152662622
1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane
CID 101294749
4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne
CID 174851955
2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane
CID 174385577
1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane
CID 101294612
1,1,3-trimethylcyclobutane
CID 12656861

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol?
The IUPAC name of 2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol (CID 54047807) is 2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol.
What is the SMILES notation for 2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol?
The canonical SMILES for 2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol is CC1CC(C)(C)C(O)(OOO)C(OOC(C)(C)C)(OOC(C)(C)C)C1.
What is the InChIKey of 2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol?
The InChIKey is LQTYOALILYQFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O8/c1-12-10-15(8,9)17(18,24-25-19)16(11-12,22-20-13(2,3)4)23-21-14(5,6)7/h12,18-19H,10-11H2,1-9H3.
What are the key properties of 2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol?
2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol has a molecular weight of 366.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(tert-butylperoxy)-4,6,6-trimethyl-1-(trioxidanyl)cyclohexan-1-ol is sourced from PubChem (CID 54047807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).