1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane

C21H42O5 — CID 20507406

IUPAC1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane
SMILESCC(C)(C)OOC(C)(COC1CCC(C(C)(C)C)CC1)OOC(C)(C)C
InChIInChI=1S/C21H42O5/c1-18(2,3)16-11-13-17(14-12-16)22-15-21(10,25-23-19(4,5)6)26-24-20(7,8)9/h16-17H,11-15H2,1-10H3
InChIKeyXMZXARPUVKBRBO-UHFFFAOYSA-N
MW374.56 g/mol
LogP5.82
Rot. Bonds7

About 1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane

1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane (PubChem CID 20507406) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is 1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane.

Molecular Properties

Compound Name1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane
PubChem CID20507406
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Name1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane
SMILESCC(C)(C)OOC(C)(COC1CCC(C(C)(C)C)CC1)OOC(C)(C)C
InChIInChI=1S/C21H42O5/c1-18(2,3)16-11-13-17(14-12-16)22-15-21(10,25-23-19(4,5)6)26-24-20(7,8)9/h16-17H,11-15H2,1-10H3
InChIKeyXMZXARPUVKBRBO-UHFFFAOYSA-N
XLogP5.82
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4',4''(5'')-Di-tert-butyldicyclohexano-18-crown-6
CID 3038127
Peroxide, 1,1'-[4-(1,1-dimethylethyl)cyclohexylidene]bis[2-(1,1-dimethylethyl)
CID 76361
2,14-Di-tert-butylicosahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine
CID 4096811
4-tert-Butylcyclohexano-15-crown-5
CID 3293438
4-Tert-butyl-1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane
CID 11075753
4-Tert-butyl-1,1-bis(decylperoxy)cyclohexane
CID 71658725
11-Tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane
CID 2733184
2-(1,1-Dimethylethyl)eicosahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin
CID 2733185
20-Tert-butyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosane
CID 14045659
2-(1-Tert-butylcyclohexyl)-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 20229226
4-(2-Methoxyethoxy)-1,1-di(propan-2-yl)cyclohexane
CID 58623242
11-Tert-butyl-25-methyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
CID 58959063

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane?
The IUPAC name of 1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane (CID 20507406) is 1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane.
What is the SMILES notation for 1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane?
The canonical SMILES for 1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane is CC(C)(C)OOC(C)(COC1CCC(C(C)(C)C)CC1)OOC(C)(C)C.
What is the InChIKey of 1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane?
The InChIKey is XMZXARPUVKBRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5/c1-18(2,3)16-11-13-17(14-12-16)22-15-21(10,25-23-19(4,5)6)26-24-20(7,8)9/h16-17H,11-15H2,1-10H3.
What are the key properties of 1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane?
1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane has a molecular weight of 374.56 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(tert-butylperoxy)propoxy]-4-tert-butylcyclohexane is sourced from PubChem (CID 20507406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).