1-(4-chlorophenoxy)-4-methylhexan-2-one

C13H17ClO2 — CID 105091656

IUPAC1-(4-chlorophenoxy)-4-methylhexan-2-one
SMILESCCC(C)CC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-3-10(2)8-12(15)9-16-13-6-4-11(14)5-7-13/h4-7,10H,3,8-9H2,1-2H3
InChIKeyKQTXKHWMBHOEHG-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.72
Rot. Bonds6

About 1-(4-chlorophenoxy)-4-methylhexan-2-one

1-(4-chlorophenoxy)-4-methylhexan-2-one (PubChem CID 105091656) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-4-methylhexan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-4-methylhexan-2-one
PubChem CID105091656
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(4-chlorophenoxy)-4-methylhexan-2-one
SMILESCCC(C)CC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-3-10(2)8-12(15)9-16-13-6-4-11(14)5-7-13/h4-7,10H,3,8-9H2,1-2H3
InChIKeyKQTXKHWMBHOEHG-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenoxy)-5-methylhexan-2-one
CID 115693509
1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one
CID 105103905
1-(4-chlorophenoxy)-3-diethoxyphosphorylpropan-2-one
CID 14736193
1-(4-chlorophenoxy)pent-4-en-2-one
CID 105083082
2-(4-chlorophenoxy)-N-propan-2-ylacetohydrazide
CID 68818842
1-(4-chlorophenoxy)-3-dimethoxyphosphorylpropan-2-one
CID 22151512
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-(4-chlorophenoxy)acetyl iodide
CID 134255037
2-(4-chlorophenoxy)acetic acid;ethyl(dimethyl)stannane
CID 174737533
1-(4-ethoxyphenyl)-3-methylpentan-1-one
CID 13257676
2-(4-chlorophenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 39086751
1-(4-chlorophenoxy)-3-(2-methylphenyl)propan-2-one
CID 105079492

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-4-methylhexan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-4-methylhexan-2-one (CID 105091656) is 1-(4-chlorophenoxy)-4-methylhexan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-4-methylhexan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-4-methylhexan-2-one is CCC(C)CC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-4-methylhexan-2-one?
The InChIKey is KQTXKHWMBHOEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-3-10(2)8-12(15)9-16-13-6-4-11(14)5-7-13/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-4-methylhexan-2-one?
1-(4-chlorophenoxy)-4-methylhexan-2-one has a molecular weight of 240.73 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-4-methylhexan-2-one is sourced from PubChem (CID 105091656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).