(6-bromo-2-oxohexan-3-yl) benzoate

C13H15BrO3 — CID 122401541

IUPAC(6-bromo-2-oxohexan-3-yl) benzoate
SMILESCC(=O)C(CCCBr)OC(=O)c1ccccc1
InChIInChI=1S/C13H15BrO3/c1-10(15)12(8-5-9-14)17-13(16)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3
InChIKeyRSFOALHCMDJBMM-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.98
Rot. Bonds6

About (6-bromo-2-oxohexan-3-yl) benzoate

(6-bromo-2-oxohexan-3-yl) benzoate (PubChem CID 122401541) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is (6-bromo-2-oxohexan-3-yl) benzoate.

Molecular Properties

Compound Name(6-bromo-2-oxohexan-3-yl) benzoate
PubChem CID122401541
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name(6-bromo-2-oxohexan-3-yl) benzoate
SMILESCC(=O)C(CCCBr)OC(=O)c1ccccc1
InChIInChI=1S/C13H15BrO3/c1-10(15)12(8-5-9-14)17-13(16)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3
InChIKeyRSFOALHCMDJBMM-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(7-bromo-2-oxoheptan-3-yl) benzoate
CID 122401542
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
CID 12066050
bromo benzoate;1-bromo-5-(dibromomethyl)heptane
CID 67631217
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
1-hydroxydecyl benzoate
CID 54112556
(1-benzoyloxy-2,6-dimethylheptyl) benzoate
CID 141326408
1-phenylhexyl benzoate
CID 57263824
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
CID 142707131
5-benzoyloxyheptan-2-yl benzoate
CID 21302116

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-oxohexan-3-yl) benzoate?
The IUPAC name of (6-bromo-2-oxohexan-3-yl) benzoate (CID 122401541) is (6-bromo-2-oxohexan-3-yl) benzoate.
What is the SMILES notation for (6-bromo-2-oxohexan-3-yl) benzoate?
The canonical SMILES for (6-bromo-2-oxohexan-3-yl) benzoate is CC(=O)C(CCCBr)OC(=O)c1ccccc1.
What is the InChIKey of (6-bromo-2-oxohexan-3-yl) benzoate?
The InChIKey is RSFOALHCMDJBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-10(15)12(8-5-9-14)17-13(16)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3.
What are the key properties of (6-bromo-2-oxohexan-3-yl) benzoate?
(6-bromo-2-oxohexan-3-yl) benzoate has a molecular weight of 299.16 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-oxohexan-3-yl) benzoate is sourced from PubChem (CID 122401541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).