dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate

C40H78O8 — CID 88613949

IUPACdodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate
SMILESCCCCCCCCCCCC(=O)OOC(=O)C(CCCCCCCCCC)CC(C)(CCC(C)(C)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C40H78O8/c1-12-14-16-18-20-22-24-26-28-30-35(41)43-44-36(42)34(29-27-25-23-21-19-17-15-13-2)33-40(11,48-46-38(6,7)8)32-31-39(9,10)47-45-37(3,4)5/h34H,12-33H2,1-11H3
InChIKeyGGCJHUGEYFSMCI-UHFFFAOYSA-N
MW687.06 g/mol
LogP12.26
Rot. Bonds29

About dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate

dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate (PubChem CID 88613949) has the molecular formula C40H78O8 and a molecular weight of 687.06 g/mol. Its IUPAC name is dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate.

Molecular Properties

Compound Namedodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate
PubChem CID88613949
Molecular FormulaC40H78O8
Molecular Weight687.06 g/mol
Exact Mass686.57
IUPAC Namedodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate
SMILESCCCCCCCCCCCC(=O)OOC(=O)C(CCCCCCCCCC)CC(C)(CCC(C)(C)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C40H78O8/c1-12-14-16-18-20-22-24-26-28-30-35(41)43-44-36(42)34(29-27-25-23-21-19-17-15-13-2)33-40(11,48-46-38(6,7)8)32-31-39(9,10)47-45-37(3,4)5/h34H,12-33H2,1-11H3
InChIKeyGGCJHUGEYFSMCI-UHFFFAOYSA-N
XLogP12.26
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.06
LogP ≤ 512.26
H-Bond Donors ≤ 50
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

octanoyl 2-octyldodecaneperoxoate
CID 140895237
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
pentanoyl 2-decyltetradecaneperoxoate
CID 140895227
octanoyl 2-(2-oxopropyl)octaneperoxoate
CID 57238854
2-methylheptan-2-yl tridecaneperoxoate
CID 101276266
2-methylhexan-2-yl nonaneperoxoate
CID 101276253
2,5-bis(tert-butylperoxy)-2,5-dimethyltetradecane
CID 175733054
2-tert-butylperoxy-2-methylpropane;dodecanoyl dodecaneperoxoate;propan-2-yl hydrogen carbonate
CID 175056228
7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate
CID 90796136
(3-tert-butylperoxy-3-methylbutyl) 2-sulfanylnonanoate
CID 22408814
heptanoyl octaneperoxoate
CID 142686679
heptadecanoyl heptadecaneperoxoate
CID 53438513

Frequently Asked Questions

What is the IUPAC name of dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate?
The IUPAC name of dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate (CID 88613949) is dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate.
What is the SMILES notation for dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate?
The canonical SMILES for dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate is CCCCCCCCCCCC(=O)OOC(=O)C(CCCCCCCCCC)CC(C)(CCC(C)(C)OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate?
The InChIKey is GGCJHUGEYFSMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O8/c1-12-14-16-18-20-22-24-26-28-30-35(41)43-44-36(42)34(29-27-25-23-21-19-17-15-13-2)33-40(11,48-46-38(6,7)8)32-31-39(9,10)47-45-37(3,4)5/h34H,12-33H2,1-11H3.
What are the key properties of dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate?
dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate has a molecular weight of 687.06 g/mol, XLogP of 12.26, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyl 2-[2,5-bis(tert-butylperoxy)-2,5-dimethylhexyl]dodecaneperoxoate is sourced from PubChem (CID 88613949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).