6-(2-bromo-6-methoxyphenoxy)hexan-2-one

C13H17BrO3 — CID 83140482

IUPAC6-(2-bromo-6-methoxyphenoxy)hexan-2-one
SMILESCOc1cccc(Br)c1OCCCCC(C)=O
InChIInChI=1S/C13H17BrO3/c1-10(15)6-3-4-9-17-13-11(14)7-5-8-12(13)16-2/h5,7-8H,3-4,6,9H2,1-2H3
InChIKeyYHGXLWNVNISGPX-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.60
Rot. Bonds7

About 6-(2-bromo-6-methoxyphenoxy)hexan-2-one

6-(2-bromo-6-methoxyphenoxy)hexan-2-one (PubChem CID 83140482) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 6-(2-bromo-6-methoxyphenoxy)hexan-2-one.

Molecular Properties

Compound Name6-(2-bromo-6-methoxyphenoxy)hexan-2-one
PubChem CID83140482
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name6-(2-bromo-6-methoxyphenoxy)hexan-2-one
SMILESCOc1cccc(Br)c1OCCCCC(C)=O
InChIInChI=1S/C13H17BrO3/c1-10(15)6-3-4-9-17-13-11(14)7-5-8-12(13)16-2/h5,7-8H,3-4,6,9H2,1-2H3
InChIKeyYHGXLWNVNISGPX-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-dimethoxyphenoxy)pentan-2-one
CID 43793515
6-(2-bromo-6-methoxyphenoxy)hexanehydrazide
CID 83134301
6-(2-bromo-6-methoxyphenoxy)hexan-3-one
CID 106802157
4-(2-bromo-6-methoxyphenoxy)butanehydrazide
CID 83135162
4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one
CID 83136474
5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol
CID 83134542
1-(2-bromo-6-methoxyphenoxy)-3-methoxypropan-2-one
CID 107508214
6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one
CID 172550093
3-(2-bromo-6-methoxyphenoxy)-N-ethylpropan-1-amine
CID 83140817
1-bromo-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene
CID 83140157
1-bromo-2-but-3-ynoxy-3-methoxybenzene
CID 82686319
2-[4-[(2-bromo-6-methoxyphenoxy)methyl]phenyl]acetic acid
CID 104637856

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-6-methoxyphenoxy)hexan-2-one?
The IUPAC name of 6-(2-bromo-6-methoxyphenoxy)hexan-2-one (CID 83140482) is 6-(2-bromo-6-methoxyphenoxy)hexan-2-one.
What is the SMILES notation for 6-(2-bromo-6-methoxyphenoxy)hexan-2-one?
The canonical SMILES for 6-(2-bromo-6-methoxyphenoxy)hexan-2-one is COc1cccc(Br)c1OCCCCC(C)=O.
What is the InChIKey of 6-(2-bromo-6-methoxyphenoxy)hexan-2-one?
The InChIKey is YHGXLWNVNISGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-10(15)6-3-4-9-17-13-11(14)7-5-8-12(13)16-2/h5,7-8H,3-4,6,9H2,1-2H3.
What are the key properties of 6-(2-bromo-6-methoxyphenoxy)hexan-2-one?
6-(2-bromo-6-methoxyphenoxy)hexan-2-one has a molecular weight of 301.18 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-6-methoxyphenoxy)hexan-2-one is sourced from PubChem (CID 83140482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).