1,1-bis(tert-butylperoxymethyl)cyclododecane

C22H44O4 — CID 140561701

IUPAC1,1-bis(tert-butylperoxymethyl)cyclododecane
SMILESCC(C)(C)OOCC1(COOC(C)(C)C)CCCCCCCCCCC1
InChIInChI=1S/C22H44O4/c1-20(2,3)25-23-18-22(19-24-26-21(4,5)6)16-14-12-10-8-7-9-11-13-15-17-22/h7-19H2,1-6H3
InChIKeyBATJQNNKGATYEZ-UHFFFAOYSA-N
MW372.59 g/mol
LogP6.77
Rot. Bonds6

About 1,1-bis(tert-butylperoxymethyl)cyclododecane

1,1-bis(tert-butylperoxymethyl)cyclododecane (PubChem CID 140561701) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxymethyl)cyclododecane.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxymethyl)cyclododecane
PubChem CID140561701
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name1,1-bis(tert-butylperoxymethyl)cyclododecane
SMILESCC(C)(C)OOCC1(COOC(C)(C)C)CCCCCCCCCCC1
InChIInChI=1S/C22H44O4/c1-20(2,3)25-23-18-22(19-24-26-21(4,5)6)16-14-12-10-8-7-9-11-13-15-17-22/h7-19H2,1-6H3
InChIKeyBATJQNNKGATYEZ-UHFFFAOYSA-N
XLogP6.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.77
H-Bond Donors ≤ 50
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

N,N-dimethyl-1-[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]methanamine
CID 155793886
1,1-bis(tert-butylperoxy)cyclododecane
CID 14949973
1,1-bis[(2-methylpropan-2-yl)oxyperoxy]cyclododecane
CID 157323257
N-methyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexyl]methanamine
CID 112591475
methyl 2-(1-tert-butylperoxycyclohexyl)acetate
CID 101349207
N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexyl]methyl]ethanamine
CID 112591476
1-tert-butylperoxy-1-methoxycyclohexane
CID 14573035
trimethyl-[[1-(trimethylsilyloxymethyl)cyclopentyl]methoxy]silane
CID 69304684
1-[4-[(2-methylpropan-2-yl)oxy]butyl]-1-[(2-methylpropan-2-yl)oxymethyl]cyclopentane
CID 70930204
1-(bromomethyl)-1-(2-methylbutan-2-yloxymethyl)cyclohexane
CID 65002451
1-(bromomethyl)-1-(2-methylbutan-2-yloxymethyl)cycloheptane
CID 65010010
1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cycloheptan-1-amine
CID 112590376

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(tert-butylperoxymethyl)cyclododecane?
The IUPAC name of 1,1-bis(tert-butylperoxymethyl)cyclododecane (CID 140561701) is 1,1-bis(tert-butylperoxymethyl)cyclododecane.
What is the SMILES notation for 1,1-bis(tert-butylperoxymethyl)cyclododecane?
The canonical SMILES for 1,1-bis(tert-butylperoxymethyl)cyclododecane is CC(C)(C)OOCC1(COOC(C)(C)C)CCCCCCCCCCC1.
What is the InChIKey of 1,1-bis(tert-butylperoxymethyl)cyclododecane?
The InChIKey is BATJQNNKGATYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-20(2,3)25-23-18-22(19-24-26-21(4,5)6)16-14-12-10-8-7-9-11-13-15-17-22/h7-19H2,1-6H3.
What are the key properties of 1,1-bis(tert-butylperoxymethyl)cyclododecane?
1,1-bis(tert-butylperoxymethyl)cyclododecane has a molecular weight of 372.59 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(tert-butylperoxymethyl)cyclododecane is sourced from PubChem (CID 140561701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).