1-(3-chlorophenoxy)-4-ethyloctan-2-one

C16H23ClO2 — CID 105082041

IUPAC1-(3-chlorophenoxy)-4-ethyloctan-2-one
SMILESCCCCC(CC)CC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C16H23ClO2/c1-3-5-7-13(4-2)10-15(18)12-19-16-9-6-8-14(17)11-16/h6,8-9,11,13H,3-5,7,10,12H2,1-2H3
InChIKeyCEYCDQLHRFYCDL-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.89
Rot. Bonds9

About 1-(3-chlorophenoxy)-4-ethyloctan-2-one

1-(3-chlorophenoxy)-4-ethyloctan-2-one (PubChem CID 105082041) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-4-ethyloctan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-4-ethyloctan-2-one
PubChem CID105082041
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name1-(3-chlorophenoxy)-4-ethyloctan-2-one
SMILESCCCCC(CC)CC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C16H23ClO2/c1-3-5-7-13(4-2)10-15(18)12-19-16-9-6-8-14(17)11-16/h6,8-9,11,13H,3-5,7,10,12H2,1-2H3
InChIKeyCEYCDQLHRFYCDL-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-chlorophenoxy)-4-ethyloctan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenoxy)-3-ethoxypropan-2-one
CID 114553807
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
2-(3-chlorophenoxy)-N-propylacetamide
CID 47001598
2-(3-chlorophenoxy)-N-[2-(2-hydroxyethyl)pentyl]acetamide
CID 103725683
1-(3-chlorophenoxy)undecan-2-ol
CID 105084879
(3-chlorophenyl) 2-methylpentanoate
CID 78777176
1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
CID 107101520
1-(3-chlorophenoxy)hept-6-en-2-one
CID 105104316
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
1-(3-chlorophenoxy)pentan-2-ol
CID 105083098
2-[(3-chlorophenoxy)methyl]butan-1-amine
CID 117241903

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-4-ethyloctan-2-one?
The IUPAC name of 1-(3-chlorophenoxy)-4-ethyloctan-2-one (CID 105082041) is 1-(3-chlorophenoxy)-4-ethyloctan-2-one.
What is the SMILES notation for 1-(3-chlorophenoxy)-4-ethyloctan-2-one?
The canonical SMILES for 1-(3-chlorophenoxy)-4-ethyloctan-2-one is CCCCC(CC)CC(=O)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)-4-ethyloctan-2-one?
The InChIKey is CEYCDQLHRFYCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-3-5-7-13(4-2)10-15(18)12-19-16-9-6-8-14(17)11-16/h6,8-9,11,13H,3-5,7,10,12H2,1-2H3.
What are the key properties of 1-(3-chlorophenoxy)-4-ethyloctan-2-one?
1-(3-chlorophenoxy)-4-ethyloctan-2-one has a molecular weight of 282.81 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-4-ethyloctan-2-one is sourced from PubChem (CID 105082041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).