2,5-dimethylhexyl benzenecarboperoxoate

C15H22O3 — CID 22326009

IUPAC2,5-dimethylhexyl benzenecarboperoxoate
SMILESCC(C)CCC(C)COOC(=O)c1ccccc1
InChIInChI=1S/C15H22O3/c1-12(2)9-10-13(3)11-17-18-15(16)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3
InChIKeyIBZHSXMUPXILPB-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.85
Rot. Bonds7

About 2,5-dimethylhexyl benzenecarboperoxoate

2,5-dimethylhexyl benzenecarboperoxoate (PubChem CID 22326009) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2,5-dimethylhexyl benzenecarboperoxoate.

Molecular Properties

Compound Name2,5-dimethylhexyl benzenecarboperoxoate
PubChem CID22326009
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2,5-dimethylhexyl benzenecarboperoxoate
SMILESCC(C)CCC(C)COOC(=O)c1ccccc1
InChIInChI=1S/C15H22O3/c1-12(2)9-10-13(3)11-17-18-15(16)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3
InChIKeyIBZHSXMUPXILPB-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(5-benzoylperoxy-2,5-dimethylhexyl) benzenecarboperoxoate
CID 18463334
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2S)-2-amino-5-methylhexanoyl] benzoate
CID 131713778
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
benzoyl benzenecarboperoxoate;1-methoxypropan-2-ol
CID 174908921
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
14-methylpentadecyl benzoate
CID 141181298
benzoyl benzenecarboperoxoate;hydron
CID 20524010
CID 19766641
CID 19766641
argon;benzoyl benzenecarboperoxoate
CID 161437596
methyl benzoate;2-methylpropan-1-ol
CID 69407319

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexyl benzenecarboperoxoate?
The IUPAC name of 2,5-dimethylhexyl benzenecarboperoxoate (CID 22326009) is 2,5-dimethylhexyl benzenecarboperoxoate.
What is the SMILES notation for 2,5-dimethylhexyl benzenecarboperoxoate?
The canonical SMILES for 2,5-dimethylhexyl benzenecarboperoxoate is CC(C)CCC(C)COOC(=O)c1ccccc1.
What is the InChIKey of 2,5-dimethylhexyl benzenecarboperoxoate?
The InChIKey is IBZHSXMUPXILPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-12(2)9-10-13(3)11-17-18-15(16)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3.
What are the key properties of 2,5-dimethylhexyl benzenecarboperoxoate?
2,5-dimethylhexyl benzenecarboperoxoate has a molecular weight of 250.34 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexyl benzenecarboperoxoate is sourced from PubChem (CID 22326009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).