1-[4-(2-bromooctyl)phenyl]ethanone

C16H23BrO — CID 70126047

IUPAC1-[4-(2-bromooctyl)phenyl]ethanone
SMILESCCCCCCC(Br)Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H23BrO/c1-3-4-5-6-7-16(17)12-14-8-10-15(11-9-14)13(2)18/h8-11,16H,3-7,12H2,1-2H3
InChIKeyOCYHQWRITUBEQR-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.17
Rot. Bonds8

About 1-[4-(2-bromooctyl)phenyl]ethanone

1-[4-(2-bromooctyl)phenyl]ethanone (PubChem CID 70126047) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[4-(2-bromooctyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-bromooctyl)phenyl]ethanone
PubChem CID70126047
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name1-[4-(2-bromooctyl)phenyl]ethanone
SMILESCCCCCCC(Br)Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H23BrO/c1-3-4-5-6-7-16(17)12-14-8-10-15(11-9-14)13(2)18/h8-11,16H,3-7,12H2,1-2H3
InChIKeyOCYHQWRITUBEQR-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
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

1-(2-bromodecyl)-4-methylbenzene
CID 65427581
2-bromotridecylbenzene
CID 65427778
1-[4-(1-hydroxyoctadecyl)phenyl]ethanone
CID 175118558
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one
CID 173180890
3-(2-bromotridecyl)thiophene
CID 65428156
3-(2-bromoicosyl)thiophene
CID 89438780
1-(2-bromohexyl)-4-methoxybenzene
CID 63543278
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
4-(2,6-dibromononyl)phenol
CID 14832357
4-[2-(sulfanylmethyl)tridecyl]benzoic acid
CID 21492427
hexane;1-phenylethanone
CID 160797049

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromooctyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-bromooctyl)phenyl]ethanone (CID 70126047) is 1-[4-(2-bromooctyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-bromooctyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-bromooctyl)phenyl]ethanone is CCCCCCC(Br)Cc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-(2-bromooctyl)phenyl]ethanone?
The InChIKey is OCYHQWRITUBEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-3-4-5-6-7-16(17)12-14-8-10-15(11-9-14)13(2)18/h8-11,16H,3-7,12H2,1-2H3.
What are the key properties of 1-[4-(2-bromooctyl)phenyl]ethanone?
1-[4-(2-bromooctyl)phenyl]ethanone has a molecular weight of 311.26 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromooctyl)phenyl]ethanone is sourced from PubChem (CID 70126047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).