6-(2-bromo-6-methoxyphenoxy)hexan-3-one

C13H17BrO3 — CID 106802157

IUPAC6-(2-bromo-6-methoxyphenoxy)hexan-3-one
SMILESCCC(=O)CCCOc1c(Br)cccc1OC
InChIInChI=1S/C13H17BrO3/c1-3-10(15)6-5-9-17-13-11(14)7-4-8-12(13)16-2/h4,7-8H,3,5-6,9H2,1-2H3
InChIKeyILZMTTFEBUDQJO-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.60
Rot. Bonds7

About 6-(2-bromo-6-methoxyphenoxy)hexan-3-one

6-(2-bromo-6-methoxyphenoxy)hexan-3-one (PubChem CID 106802157) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 6-(2-bromo-6-methoxyphenoxy)hexan-3-one.

Molecular Properties

Compound Name6-(2-bromo-6-methoxyphenoxy)hexan-3-one
PubChem CID106802157
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name6-(2-bromo-6-methoxyphenoxy)hexan-3-one
SMILESCCC(=O)CCCOc1c(Br)cccc1OC
InChIInChI=1S/C13H17BrO3/c1-3-10(15)6-5-9-17-13-11(14)7-4-8-12(13)16-2/h4,7-8H,3,5-6,9H2,1-2H3
InChIKeyILZMTTFEBUDQJO-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

6-(2-bromo-6-methoxyphenoxy)hexan-2-one
CID 83140482
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
6-(2,6-dimethoxy-4-methylphenoxy)hexan-3-one
CID 106802063
6-(2-bromo-6-methoxyphenoxy)hexanehydrazide
CID 83134301
1-(2-bromo-6-methoxyphenoxy)-3-methoxypropan-2-one
CID 107508214
3-(2-bromo-6-methoxyphenoxy)-N-ethylpropan-1-amine
CID 83140817
5-(2,6-dimethoxyphenoxy)pentan-2-one
CID 43793515
1-(2,6-dimethoxyphenyl)pentan-3-one
CID 116811041
1-bromo-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene
CID 83140157
1-bromo-2-but-3-ynoxy-3-methoxybenzene
CID 82686319

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-6-methoxyphenoxy)hexan-3-one?
The IUPAC name of 6-(2-bromo-6-methoxyphenoxy)hexan-3-one (CID 106802157) is 6-(2-bromo-6-methoxyphenoxy)hexan-3-one.
What is the SMILES notation for 6-(2-bromo-6-methoxyphenoxy)hexan-3-one?
The canonical SMILES for 6-(2-bromo-6-methoxyphenoxy)hexan-3-one is CCC(=O)CCCOc1c(Br)cccc1OC.
What is the InChIKey of 6-(2-bromo-6-methoxyphenoxy)hexan-3-one?
The InChIKey is ILZMTTFEBUDQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-10(15)6-5-9-17-13-11(14)7-4-8-12(13)16-2/h4,7-8H,3,5-6,9H2,1-2H3.
What are the key properties of 6-(2-bromo-6-methoxyphenoxy)hexan-3-one?
6-(2-bromo-6-methoxyphenoxy)hexan-3-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-3-one is sourced from PubChem (CID 106802157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).