bis(4-tert-butylcyclohexyl) ethanediperoxoate

C22H38O6 — CID 102003397

IUPACbis(4-tert-butylcyclohexyl) ethanediperoxoate
SMILESCC(C)(C)C1CCC(OOC(=O)C(=O)OOC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C22H38O6/c1-21(2,3)15-7-11-17(12-8-15)25-27-19(23)20(24)28-26-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyBNMBRGMXEPWQEK-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.15
Rot. Bonds4

About bis(4-tert-butylcyclohexyl) ethanediperoxoate

bis(4-tert-butylcyclohexyl) ethanediperoxoate (PubChem CID 102003397) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is bis(4-tert-butylcyclohexyl) ethanediperoxoate.

Molecular Properties

Compound Namebis(4-tert-butylcyclohexyl) ethanediperoxoate
PubChem CID102003397
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Namebis(4-tert-butylcyclohexyl) ethanediperoxoate
SMILESCC(C)(C)C1CCC(OOC(=O)C(=O)OOC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C22H38O6/c1-21(2,3)15-7-11-17(12-8-15)25-27-19(23)20(24)28-26-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyBNMBRGMXEPWQEK-UHFFFAOYSA-N
XLogP5.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate
CID 10927813
CID 172766760
CID 172766760
(4-tert-butylcyclohexyl) 4-methoxybenzenecarboperoxoate
CID 173265506
(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
CID 101452695
(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate
CID 173265590
1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one
CID 51351178
(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid
CID 70926789
(4-tert-butylcyclohexyl) hydroxy carbonate;hydron
CID 174417276
bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701
(4-tert-butylcyclohexyl) 2-aminopropanoate
CID 134275892
4-(4-tert-butylcyclohexyl)oxycyclohexan-1-ol
CID 102283442
(3-tert-butylcyclopentyl) 2-aminoacetate
CID 58780775

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylcyclohexyl) ethanediperoxoate?
The IUPAC name of bis(4-tert-butylcyclohexyl) ethanediperoxoate (CID 102003397) is bis(4-tert-butylcyclohexyl) ethanediperoxoate.
What is the SMILES notation for bis(4-tert-butylcyclohexyl) ethanediperoxoate?
The canonical SMILES for bis(4-tert-butylcyclohexyl) ethanediperoxoate is CC(C)(C)C1CCC(OOC(=O)C(=O)OOC2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of bis(4-tert-butylcyclohexyl) ethanediperoxoate?
The InChIKey is BNMBRGMXEPWQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-21(2,3)15-7-11-17(12-8-15)25-27-19(23)20(24)28-26-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of bis(4-tert-butylcyclohexyl) ethanediperoxoate?
bis(4-tert-butylcyclohexyl) ethanediperoxoate has a molecular weight of 398.54 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylcyclohexyl) ethanediperoxoate is sourced from PubChem (CID 102003397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).