2-bromo-1-(4-octylphenyl)ethanone

C16H23BrO — CID 11301375

IUPAC2-bromo-1-(4-octylphenyl)ethanone
SMILESCCCCCCCCc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C16H23BrO/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)16(18)13-17/h9-12H,2-8,13H2,1H3
InChIKeyOEFKRBPTEVTSLY-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.17
Rot. Bonds9

About 2-bromo-1-(4-octylphenyl)ethanone

2-bromo-1-(4-octylphenyl)ethanone (PubChem CID 11301375) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-bromo-1-(4-octylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-octylphenyl)ethanone
PubChem CID11301375
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name2-bromo-1-(4-octylphenyl)ethanone
SMILESCCCCCCCCc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C16H23BrO/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)16(18)13-17/h9-12H,2-8,13H2,1H3
InChIKeyOEFKRBPTEVTSLY-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(4-nonylphenyl)butane-1,3-dione
CID 175385508
2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone
CID 86722515
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
4-pentylbenzoyl bromide
CID 87349955
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908
2-ethylsulfanyl-1-(4-hexylphenyl)ethanone
CID 82050314
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
1-(4-hexylphenyl)-3-methoxypropan-1-one
CID 82050296
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-octylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-octylphenyl)ethanone (CID 11301375) is 2-bromo-1-(4-octylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-octylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-octylphenyl)ethanone is CCCCCCCCc1ccc(C(=O)CBr)cc1.
What is the InChIKey of 2-bromo-1-(4-octylphenyl)ethanone?
The InChIKey is OEFKRBPTEVTSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)16(18)13-17/h9-12H,2-8,13H2,1H3.
What are the key properties of 2-bromo-1-(4-octylphenyl)ethanone?
2-bromo-1-(4-octylphenyl)ethanone has a molecular weight of 311.26 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-octylphenyl)ethanone is sourced from PubChem (CID 11301375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).