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

C13H17ClO2 — CID 92931875

IUPAC1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
SMILESCc1cc(Cl)ccc1OCCC(=O)C(C)C
InChIInChI=1S/C13H17ClO2/c1-9(2)12(15)6-7-16-13-5-4-11(14)8-10(13)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyLOADAPVRMMATGC-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.64
Rot. Bonds5

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

1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one (PubChem CID 92931875) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
PubChem CID92931875
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
SMILESCc1cc(Cl)ccc1OCCC(=O)C(C)C
InChIInChI=1S/C13H17ClO2/c1-9(2)12(15)6-7-16-13-5-4-11(14)8-10(13)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyLOADAPVRMMATGC-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

1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one
CID 92931877
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
2-[2-(4-chloro-2-methylphenoxy)ethoxy]benzoic acid
CID 43532238
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid
CID 67631738
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide
CID 4125851
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one?
The IUPAC name of 1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one (CID 92931875) is 1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one.
What is the SMILES notation for 1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one?
The canonical SMILES for 1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one is Cc1cc(Cl)ccc1OCCC(=O)C(C)C.
What is the InChIKey of 1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one?
The InChIKey is LOADAPVRMMATGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-9(2)12(15)6-7-16-13-5-4-11(14)8-10(13)3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one?
1-(4-chloro-2-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-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one is sourced from PubChem (CID 92931875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).