7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate

C23H44O6 — CID 90796136

IUPAC7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate
SMILESCCCCCC(CCCCC(C)C)C(=O)OOOOC(=O)CCCCCC(C)C
InChIInChI=1S/C23H44O6/c1-6-7-9-16-21(17-13-12-15-20(4)5)23(25)27-29-28-26-22(24)18-11-8-10-14-19(2)3/h19-21H,6-18H2,1-5H3
InChIKeyMWZXCDKALCEPBE-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.87
Rot. Bonds19

About 7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate

7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate (PubChem CID 90796136) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is 7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate.

Molecular Properties

Compound Name7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate
PubChem CID90796136
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate
SMILESCCCCCC(CCCCC(C)C)C(=O)OOOOC(=O)CCCCCC(C)C
InChIInChI=1S/C23H44O6/c1-6-7-9-16-21(17-13-12-15-20(4)5)23(25)27-29-28-26-22(24)18-11-8-10-14-19(2)3/h19-21H,6-18H2,1-5H3
InChIKeyMWZXCDKALCEPBE-UHFFFAOYSA-N
XLogP6.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
pentanoyl 2-decyltetradecaneperoxoate
CID 140895227
dodecanoyl 16-methylheptadecanoate
CID 141056347
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039

Frequently Asked Questions

What is the IUPAC name of 7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate?
The IUPAC name of 7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate (CID 90796136) is 7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate.
What is the SMILES notation for 7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate?
The canonical SMILES for 7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate is CCCCCC(CCCCC(C)C)C(=O)OOOOC(=O)CCCCCC(C)C.
What is the InChIKey of 7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate?
The InChIKey is MWZXCDKALCEPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O6/c1-6-7-9-16-21(17-13-12-15-20(4)5)23(25)27-29-28-26-22(24)18-11-8-10-14-19(2)3/h19-21H,6-18H2,1-5H3.
What are the key properties of 7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate?
7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate has a molecular weight of 416.60 g/mol, XLogP of 6.87, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate is sourced from PubChem (CID 90796136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).