1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one

C13H17ClO2 — CID 92931877

IUPAC1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one
SMILESCc1ccc(Cl)c(OCCC(=O)C(C)C)c1
InChIInChI=1S/C13H17ClO2/c1-9(2)12(15)6-7-16-13-8-10(3)4-5-11(13)14/h4-5,8-9H,6-7H2,1-3H3
InChIKeyKNQBWWBPHORXIH-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.64
Rot. Bonds5

About 1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one

1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one (PubChem CID 92931877) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one
PubChem CID92931877
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one
SMILESCc1ccc(Cl)c(OCCC(=O)C(C)C)c1
InChIInChI=1S/C13H17ClO2/c1-9(2)12(15)6-7-16-13-8-10(3)4-5-11(13)14/h4-5,8-9H,6-7H2,1-3H3
InChIKeyKNQBWWBPHORXIH-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chloro-5-methylphenoxy)-1-cyclopropylpropan-1-one
CID 92931184
7-(2-chloro-5-methylphenoxy)heptanoic acid
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1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
CID 92931875
4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
CID 60642957
5-(2-chloro-5-methylphenoxy)pentanehydrazide
CID 63576775
2-(2-chloro-5-methylphenoxy)ethylurea
CID 82081437
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethanol
CID 61075702
2-(2-chloro-5-methylphenoxy)-N-(2-methylpropyl)acetamide
CID 60623551
1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 71879390
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 62599104

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one?
The IUPAC name of 1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one (CID 92931877) is 1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one.
What is the SMILES notation for 1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one?
The canonical SMILES for 1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one is Cc1ccc(Cl)c(OCCC(=O)C(C)C)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one?
The InChIKey is KNQBWWBPHORXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-9(2)12(15)6-7-16-13-8-10(3)4-5-11(13)14/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one?
1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one has a molecular weight of 240.73 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one is sourced from PubChem (CID 92931877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).