2-methyldodecan-2-yloxy benzenecarboperoxoate

C20H32O4 — CID 174353000

IUPAC2-methyldodecan-2-yloxy benzenecarboperoxoate
SMILESCCCCCCCCCCC(C)(C)OOOC(=O)c1ccccc1
InChIInChI=1S/C20H32O4/c1-4-5-6-7-8-9-10-14-17-20(2,3)23-24-22-19(21)18-15-12-11-13-16-18/h11-13,15-16H,4-10,14,17H2,1-3H3
InChIKeyKWAJXTPTWUTBMS-UHFFFAOYSA-N
MW336.47 g/mol
LogP6.02
Rot. Bonds13

About 2-methyldodecan-2-yloxy benzenecarboperoxoate

2-methyldodecan-2-yloxy benzenecarboperoxoate (PubChem CID 174353000) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-methyldodecan-2-yloxy benzenecarboperoxoate.

Molecular Properties

Compound Name2-methyldodecan-2-yloxy benzenecarboperoxoate
PubChem CID174353000
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-methyldodecan-2-yloxy benzenecarboperoxoate
SMILESCCCCCCCCCCC(C)(C)OOOC(=O)c1ccccc1
InChIInChI=1S/C20H32O4/c1-4-5-6-7-8-9-10-14-17-20(2,3)23-24-22-19(21)18-15-12-11-13-16-18/h11-13,15-16H,4-10,14,17H2,1-3H3
InChIKeyKWAJXTPTWUTBMS-UHFFFAOYSA-N
XLogP6.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 56.02
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

2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
2-(2-methylpentan-2-yl)benzenecarboperoxoic acid;2-methylpentan-2-yloxy benzenecarboperoxoate
CID 161445179
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
tert-butylperoxy benzenecarboperoxoate
CID 19065300
methyl benzoate;pentane
CID 142510193
cerium;pentyl benzenecarboperoxoate
CID 159802548
N-(5-methyldodecan-5-yl)benzamide
CID 130355979

Frequently Asked Questions

What is the IUPAC name of 2-methyldodecan-2-yloxy benzenecarboperoxoate?
The IUPAC name of 2-methyldodecan-2-yloxy benzenecarboperoxoate (CID 174353000) is 2-methyldodecan-2-yloxy benzenecarboperoxoate.
What is the SMILES notation for 2-methyldodecan-2-yloxy benzenecarboperoxoate?
The canonical SMILES for 2-methyldodecan-2-yloxy benzenecarboperoxoate is CCCCCCCCCCC(C)(C)OOOC(=O)c1ccccc1.
What is the InChIKey of 2-methyldodecan-2-yloxy benzenecarboperoxoate?
The InChIKey is KWAJXTPTWUTBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-4-5-6-7-8-9-10-14-17-20(2,3)23-24-22-19(21)18-15-12-11-13-16-18/h11-13,15-16H,4-10,14,17H2,1-3H3.
What are the key properties of 2-methyldodecan-2-yloxy benzenecarboperoxoate?
2-methyldodecan-2-yloxy benzenecarboperoxoate has a molecular weight of 336.47 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldodecan-2-yloxy benzenecarboperoxoate is sourced from PubChem (CID 174353000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).