1-(4-bromo-2-octan-2-yloxyphenyl)ethanone

C16H23BrO2 — CID 82972449

IUPAC1-(4-bromo-2-octan-2-yloxyphenyl)ethanone
SMILESCCCCCCC(C)Oc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C16H23BrO2/c1-4-5-6-7-8-12(2)19-16-11-14(17)9-10-15(16)13(3)18/h9-12H,4-8H2,1-3H3
InChIKeyKAVCJEMOGMFXHS-UHFFFAOYSA-N
MW327.26 g/mol
LogP5.39
Rot. Bonds8

About 1-(4-bromo-2-octan-2-yloxyphenyl)ethanone

1-(4-bromo-2-octan-2-yloxyphenyl)ethanone (PubChem CID 82972449) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-(4-bromo-2-octan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-2-octan-2-yloxyphenyl)ethanone
PubChem CID82972449
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name1-(4-bromo-2-octan-2-yloxyphenyl)ethanone
SMILESCCCCCCC(C)Oc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C16H23BrO2/c1-4-5-6-7-8-12(2)19-16-11-14(17)9-10-15(16)13(3)18/h9-12H,4-8H2,1-3H3
InChIKeyKAVCJEMOGMFXHS-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-pentoxyphenyl)ethanone
CID 82972299
1-(4-bromo-2-pentan-3-yloxyphenyl)ethanone
CID 102948061
1-(5-bromo-2-octan-2-yloxyphenyl)-N-methylethanamine
CID 82975939
1-(3-fluoro-2-octan-2-yloxyphenyl)ethanone
CID 114058524
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
2-(2-acetyl-5-bromophenoxy)propanenitrile
CID 102948025
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-[(2S)-octan-2-yl]oxybenzoyl chloride
CID 57274426
2-octan-2-yloxybenzoyl chloride
CID 76502840
bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate
CID 175055883
(1S)-1-(4-bromo-2-pentan-2-yloxyphenyl)ethanol
CID 107892395
1-(4-bromo-2-pentan-2-yloxyphenyl)ethanol
CID 107892388

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-octan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-(4-bromo-2-octan-2-yloxyphenyl)ethanone (CID 82972449) is 1-(4-bromo-2-octan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-(4-bromo-2-octan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-(4-bromo-2-octan-2-yloxyphenyl)ethanone is CCCCCCC(C)Oc1cc(Br)ccc1C(C)=O.
What is the InChIKey of 1-(4-bromo-2-octan-2-yloxyphenyl)ethanone?
The InChIKey is KAVCJEMOGMFXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-4-5-6-7-8-12(2)19-16-11-14(17)9-10-15(16)13(3)18/h9-12H,4-8H2,1-3H3.
What are the key properties of 1-(4-bromo-2-octan-2-yloxyphenyl)ethanone?
1-(4-bromo-2-octan-2-yloxyphenyl)ethanone has a molecular weight of 327.26 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-octan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 82972449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).