2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate

C36H72O9 — CID 175056228

IUPAC2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate
SMILESCC(C)(C)OOC(C)(C)C.CC(C)OC(=O)O.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
InChIInChI=1S/C24H46O4.C8H18O2.C4H8O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2;1-7(2,3)9-10-8(4,5)6;1-3(2)7-4(5)6/h3-22H2,1-2H3;1-6H3;3H,1-2H3,(H,5,6)
InChIKeyLUYXNJFCYINFNK-UHFFFAOYSA-N
MW648.96 g/mol
LogP11.45
Rot. Bonds22

About 2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate

2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate (PubChem CID 175056228) has the molecular formula C36H72O9 and a molecular weight of 648.96 g/mol. Its IUPAC name is 2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate
PubChem CID175056228
Molecular FormulaC36H72O9
Molecular Weight648.96 g/mol
Exact Mass648.52
IUPAC Name2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate
SMILESCC(C)(C)OOC(C)(C)C.CC(C)OC(=O)O.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
InChIInChI=1S/C24H46O4.C8H18O2.C4H8O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2;1-7(2,3)9-10-8(4,5)6;1-3(2)7-4(5)6/h3-22H2,1-2H3;1-6H3;3H,1-2H3,(H,5,6)
InChIKeyLUYXNJFCYINFNK-UHFFFAOYSA-N
XLogP11.45
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.96
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
propan-2-yl undecanoate
CID 3016538
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
octanoyl tridecaneperoxoate
CID 141014591
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
2-tert-butylperoxy-2-methylpropane;decanoic acid
CID 159975474
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
butanoyl octaneperoxoate
CID 155389347
ditert-butyl dodecanediperoxoate
CID 56843822

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate?
The IUPAC name of 2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate (CID 175056228) is 2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate.
What is the SMILES notation for 2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate?
The canonical SMILES for 2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate is CC(C)(C)OOC(C)(C)C.CC(C)OC(=O)O.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC.
What is the InChIKey of 2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate?
The InChIKey is LUYXNJFCYINFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4.C8H18O2.C4H8O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2;1-7(2,3)9-10-8(4,5)6;1-3(2)7-4(5)6/h3-22H2,1-2H3;1-6H3;3H,1-2H3,(H,5,6).
What are the key properties of 2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate?
2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate has a molecular weight of 648.96 g/mol, XLogP of 11.45, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate is sourced from PubChem (CID 175056228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).