(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate

C22H38O4 — CID 101452695

IUPAC(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
SMILESCC(C)(C)C1CCC(C(=O)OOC(=O)C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C22H38O4/c1-21(2,3)17-11-7-15(8-12-17)19(23)25-26-20(24)16-9-13-18(14-10-16)22(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyDKDBJKFVIUENNN-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.69
Rot. Bonds2

About (4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate

(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate (PubChem CID 101452695) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
PubChem CID101452695
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
SMILESCC(C)(C)C1CCC(C(=O)OOC(=O)C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C22H38O4/c1-21(2,3)17-11-7-15(8-12-17)19(23)25-26-20(24)16-9-13-18(14-10-16)22(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyDKDBJKFVIUENNN-UHFFFAOYSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.69
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

2-piperidin-1-ium-4-ylpropan-2-yl 4-tert-butylcyclohexane-1-carboxylate
CID 167314636
(4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate
CID 10927813
bis(4-tert-butylcyclohexyl) ethanediperoxoate
CID 102003397
1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one
CID 58325609
tert-butyl cyclopropanecarboxylate
CID 157212632
CID 172766760
CID 172766760
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate
CID 40620132
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 2355263
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate
CID 40620131
1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone
CID 57045345
1-(4-tert-butylcyclohexyl)hexan-1-one
CID 65402508

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate?
The IUPAC name of (4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate (CID 101452695) is (4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate.
What is the SMILES notation for (4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate?
The canonical SMILES for (4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate is CC(C)(C)C1CCC(C(=O)OOC(=O)C2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of (4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate?
The InChIKey is DKDBJKFVIUENNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-21(2,3)17-11-7-15(8-12-17)19(23)25-26-20(24)16-9-13-18(14-10-16)22(4,5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of (4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate?
(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate has a molecular weight of 366.54 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate is sourced from PubChem (CID 101452695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).