bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate

C41H74O19 — CID 54536843

IUPACbis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate
SMILESCCC(COC(=O)OCC(CC)(COC(=O)OOC(C)(C)C(C)C)COC(=O)OOC(C)(C)C(C)C)(COC(=O)OOC(C)(C)C(C)C)COC(=O)OOC(C)(C)C(C)C
InChIInChI=1S/C41H74O19/c1-19-40(23-49-32(43)53-57-36(11,12)27(3)4,24-50-33(44)54-58-37(13,14)28(5)6)21-47-31(42)48-22-41(20-2,25-51-34(45)55-59-38(15,16)29(7)8)26-52-35(46)56-60-39(17,18)30(9)10/h27-30H,19-26H2,1-18H3
InChIKeyZAJNNBXKZMQWSH-UHFFFAOYSA-N
MW871.02 g/mol
LogP10.01
Rot. Bonds26

About bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate

bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate (PubChem CID 54536843) has the molecular formula C41H74O19 and a molecular weight of 871.02 g/mol. Its IUPAC name is bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate.

Molecular Properties

Compound Namebis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate
PubChem CID54536843
Molecular FormulaC41H74O19
Molecular Weight871.02 g/mol
Exact Mass870.48
IUPAC Namebis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate
SMILESCCC(COC(=O)OCC(CC)(COC(=O)OOC(C)(C)C(C)C)COC(=O)OOC(C)(C)C(C)C)(COC(=O)OOC(C)(C)C(C)C)COC(=O)OOC(C)(C)C(C)C
InChIInChI=1S/C41H74O19/c1-19-40(23-49-32(43)53-57-36(11,12)27(3)4,24-50-33(44)54-58-37(13,14)28(5)6)21-47-31(42)48-22-41(20-2,25-51-34(45)55-59-38(15,16)29(7)8)26-52-35(46)56-60-39(17,18)30(9)10/h27-30H,19-26H2,1-18H3
InChIKeyZAJNNBXKZMQWSH-UHFFFAOYSA-N
XLogP10.01
TPSA214.57 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.02
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbutan-2-yloxy 2-methylpropaneperoxoate
CID 89427724
[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate
CID 14205159
2,3-dimethylbutan-2-yl carbamate
CID 20975410
bis(3-hydroxy-2,2-dimethylbutyl) carbonate
CID 57220695
[2-[(2-amino-3-methylbutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 2-amino-3-methylbutanoate
CID 168989113
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate
CID 59137176
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
2,2-dimethylpropyl 2-methylbutyl carbonate
CID 91695775
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
2-methylbutan-2-yl 2-methylpropaneperoxoate
CID 54000649
(2-amino-2-methylbutyl) methyl carbonate
CID 79336943

Frequently Asked Questions

What is the IUPAC name of bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate?
The IUPAC name of bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate (CID 54536843) is bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate.
What is the SMILES notation for bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate?
The canonical SMILES for bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate is CCC(COC(=O)OCC(CC)(COC(=O)OOC(C)(C)C(C)C)COC(=O)OOC(C)(C)C(C)C)(COC(=O)OOC(C)(C)C(C)C)COC(=O)OOC(C)(C)C(C)C.
What is the InChIKey of bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate?
The InChIKey is ZAJNNBXKZMQWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O19/c1-19-40(23-49-32(43)53-57-36(11,12)27(3)4,24-50-33(44)54-58-37(13,14)28(5)6)21-47-31(42)48-22-41(20-2,25-51-34(45)55-59-38(15,16)29(7)8)26-52-35(46)56-60-39(17,18)30(9)10/h27-30H,19-26H2,1-18H3.
What are the key properties of bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate?
bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate has a molecular weight of 871.02 g/mol, XLogP of 10.01, 26 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate is sourced from PubChem (CID 54536843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).