2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate

C36H62O6 — CID 139970694

IUPAC2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate
SMILESCC(COOC(=O)CCCCCCCC(C)(C)C)c1ccc(C(C)COOC(=O)CCCCCCCC(C)(C)C)cc1
InChIInChI=1S/C36H62O6/c1-29(27-39-41-33(37)19-15-11-9-13-17-25-35(3,4)5)31-21-23-32(24-22-31)30(2)28-40-42-34(38)20-16-12-10-14-18-26-36(6,7)8/h21-24,29-30H,9-20,25-28H2,1-8H3
InChIKeyLVZWVTNXVKLKQU-UHFFFAOYSA-N
MW590.89 g/mol
LogP10.40
Rot. Bonds22

About 2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate

2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate (PubChem CID 139970694) has the molecular formula C36H62O6 and a molecular weight of 590.89 g/mol. Its IUPAC name is 2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate.

Molecular Properties

Compound Name2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate
PubChem CID139970694
Molecular FormulaC36H62O6
Molecular Weight590.89 g/mol
Exact Mass590.45
IUPAC Name2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate
SMILESCC(COOC(=O)CCCCCCCC(C)(C)C)c1ccc(C(C)COOC(=O)CCCCCCCC(C)(C)C)cc1
InChIInChI=1S/C36H62O6/c1-29(27-39-41-33(37)19-15-11-9-13-17-25-35(3,4)5)31-21-23-32(24-22-31)30(2)28-40-42-34(38)20-16-12-10-14-18-26-36(6,7)8/h21-24,29-30H,9-20,25-28H2,1-8H3
InChIKeyLVZWVTNXVKLKQU-UHFFFAOYSA-N
XLogP10.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.89
LogP ≤ 510.40
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'}

Analyze 2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate with MolForge

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Related Compounds

4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
CID 163894829
2-methylpropyl 7,7-dimethyloctanoate
CID 118937193
3-hydroxypentyl 7,7-dimethyloctaneperoxoate
CID 87631164
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
[2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate
CID 22069588
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
CID 90024065
(2-butanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024927
CID 162111833
CID 162111833
amino 7,7-dimethyloctanoate
CID 156697995

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate?
The IUPAC name of 2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate (CID 139970694) is 2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate.
What is the SMILES notation for 2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate?
The canonical SMILES for 2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate is CC(COOC(=O)CCCCCCCC(C)(C)C)c1ccc(C(C)COOC(=O)CCCCCCCC(C)(C)C)cc1.
What is the InChIKey of 2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate?
The InChIKey is LVZWVTNXVKLKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O6/c1-29(27-39-41-33(37)19-15-11-9-13-17-25-35(3,4)5)31-21-23-32(24-22-31)30(2)28-40-42-34(38)20-16-12-10-14-18-26-36(6,7)8/h21-24,29-30H,9-20,25-28H2,1-8H3.
What are the key properties of 2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate?
2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate has a molecular weight of 590.89 g/mol, XLogP of 10.40, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate is sourced from PubChem (CID 139970694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).