1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate

C40H64O6 — CID 174783288

IUPAC1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCOOCCCCCCCCCCCC.Cc1ccc(C(=O)OOC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H50O2.C16H14O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;1-11-3-7-13(8-4-11)15(17)19-20-16(18)14-9-5-12(2)6-10-14/h3-24H2,1-2H3;3-10H,1-2H3
InChIKeyMBUYVBCFLUMGON-UHFFFAOYSA-N
MW640.95 g/mol
LogP12.01
Rot. Bonds25

About 1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate

1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate (PubChem CID 174783288) has the molecular formula C40H64O6 and a molecular weight of 640.95 g/mol. Its IUPAC name is 1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
PubChem CID174783288
Molecular FormulaC40H64O6
Molecular Weight640.95 g/mol
Exact Mass640.47
IUPAC Name1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCOOCCCCCCCCCCCC.Cc1ccc(C(=O)OOC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H50O2.C16H14O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;1-11-3-7-13(8-4-11)15(17)19-20-16(18)14-9-5-12(2)6-10-14/h3-24H2,1-2H3;3-10H,1-2H3
InChIKeyMBUYVBCFLUMGON-UHFFFAOYSA-N
XLogP12.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.95
LogP ≤ 512.01
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

triacontyl 4-methylbenzoate
CID 151561667
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
hexyl 2,4-dimethylbenzenecarboperoxoate
CID 173265599
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
hexane;methyl 4-methylbenzoate
CID 143689226
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
heptyl 4-trimethylsilylbenzenecarboperoxoate
CID 173265584
octadecyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266400
heptane;phenyl 4-methylbenzoate
CID 174915519
pentyl 4-ethoxybenzenecarboperoxoate
CID 173266271
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of 1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate?
The IUPAC name of 1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate (CID 174783288) is 1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate.
What is the SMILES notation for 1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate?
The canonical SMILES for 1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate is CCCCCCCCCCCCOOCCCCCCCCCCCC.Cc1ccc(C(=O)OOC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate?
The InChIKey is MBUYVBCFLUMGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O2.C16H14O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;1-11-3-7-13(8-4-11)15(17)19-20-16(18)14-9-5-12(2)6-10-14/h3-24H2,1-2H3;3-10H,1-2H3.
What are the key properties of 1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate?
1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate has a molecular weight of 640.95 g/mol, XLogP of 12.01, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate is sourced from PubChem (CID 174783288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).