2-bromohexanoyl benzenecarboperoxoate

C13H15BrO4 — CID 19863301

IUPAC2-bromohexanoyl benzenecarboperoxoate
SMILESCCCCC(Br)C(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C13H15BrO4/c1-2-3-9-11(14)13(16)18-17-12(15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
InChIKeyVMYQMWLRRVQXDE-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.26
Rot. Bonds5

About 2-bromohexanoyl benzenecarboperoxoate

2-bromohexanoyl benzenecarboperoxoate (PubChem CID 19863301) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-bromohexanoyl benzenecarboperoxoate.

Molecular Properties

Compound Name2-bromohexanoyl benzenecarboperoxoate
PubChem CID19863301
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name2-bromohexanoyl benzenecarboperoxoate
SMILESCCCCC(Br)C(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C13H15BrO4/c1-2-3-9-11(14)13(16)18-17-12(15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
InChIKeyVMYQMWLRRVQXDE-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
CID 159658456
benzoic acid;2-ethylhexyl benzoate
CID 90214866
(111C)butyl benzoate
CID 11994383
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
2-ethylhexanoyl 4-methylbenzenecarboperoxoate
CID 154000773
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
cerium;pentyl benzenecarboperoxoate
CID 159802548
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010

Frequently Asked Questions

What is the IUPAC name of 2-bromohexanoyl benzenecarboperoxoate?
The IUPAC name of 2-bromohexanoyl benzenecarboperoxoate (CID 19863301) is 2-bromohexanoyl benzenecarboperoxoate.
What is the SMILES notation for 2-bromohexanoyl benzenecarboperoxoate?
The canonical SMILES for 2-bromohexanoyl benzenecarboperoxoate is CCCCC(Br)C(=O)OOC(=O)c1ccccc1.
What is the InChIKey of 2-bromohexanoyl benzenecarboperoxoate?
The InChIKey is VMYQMWLRRVQXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-2-3-9-11(14)13(16)18-17-12(15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3.
What are the key properties of 2-bromohexanoyl benzenecarboperoxoate?
2-bromohexanoyl benzenecarboperoxoate has a molecular weight of 315.16 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromohexanoyl benzenecarboperoxoate is sourced from PubChem (CID 19863301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).