methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate

C24H46O4 — CID 126725505

IUPACmethyl 11,19,19-trimethyl-18-oxoicosaneperoxoate
SMILESCOOC(=O)CCCCCCCCCC(C)CCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C24H46O4/c1-21(18-14-11-12-15-19-22(25)24(2,3)4)17-13-9-7-6-8-10-16-20-23(26)28-27-5/h21H,6-20H2,1-5H3
InChIKeyIJFYIVMWHDTWQG-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.19
Rot. Bonds18

About methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate

methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate (PubChem CID 126725505) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate.

Molecular Properties

Compound Namemethyl 11,19,19-trimethyl-18-oxoicosaneperoxoate
PubChem CID126725505
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namemethyl 11,19,19-trimethyl-18-oxoicosaneperoxoate
SMILESCOOC(=O)CCCCCCCCCC(C)CCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C24H46O4/c1-21(18-14-11-12-15-19-22(25)24(2,3)4)17-13-9-7-6-8-10-16-20-23(26)28-27-5/h21H,6-20H2,1-5H3
InChIKeyIJFYIVMWHDTWQG-UHFFFAOYSA-N
XLogP7.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 10,15-dimethylheptadecanoate
CID 162457552
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl 9,13-dimethylpentadecanoate
CID 162457550
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 23-methylpentacosanoate
CID 15047975
methyl 11-methyltridecanoate
CID 14122942
methyl 7-methyldodecanoate
CID 162457531
methyl 17-methyltetracosanoate
CID 91697154
8-methyldecanoyl 8-methyldecanoate
CID 175714678
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
dimethyl 3-methylnonadecanedioate
CID 89439795

Frequently Asked Questions

What is the IUPAC name of methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate?
The IUPAC name of methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate (CID 126725505) is methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate.
What is the SMILES notation for methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate?
The canonical SMILES for methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate is COOC(=O)CCCCCCCCCC(C)CCCCCCC(=O)C(C)(C)C.
What is the InChIKey of methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate?
The InChIKey is IJFYIVMWHDTWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-21(18-14-11-12-15-19-22(25)24(2,3)4)17-13-9-7-6-8-10-16-20-23(26)28-27-5/h21H,6-20H2,1-5H3.
What are the key properties of methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate?
methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate has a molecular weight of 398.63 g/mol, XLogP of 7.19, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11,19,19-trimethyl-18-oxoicosaneperoxoate is sourced from PubChem (CID 126725505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).