2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone

C16H21ClO2 — CID 105102408

IUPAC2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone
SMILESCCC1CCCCC1C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C16H21ClO2/c1-2-12-6-3-4-9-15(12)16(18)11-19-14-8-5-7-13(17)10-14/h5,7-8,10,12,15H,2-4,6,9,11H2,1H3
InChIKeyLWFZJLVEPBCERQ-UHFFFAOYSA-N
MW280.79 g/mol
LogP4.50
Rot. Bonds5

About 2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone

2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone (PubChem CID 105102408) has the molecular formula C16H21ClO2 and a molecular weight of 280.79 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone
PubChem CID105102408
Molecular FormulaC16H21ClO2
Molecular Weight280.79 g/mol
Exact Mass280.12
IUPAC Name2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone
SMILESCCC1CCCCC1C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C16H21ClO2/c1-2-12-6-3-4-9-15(12)16(18)11-19-14-8-5-7-13(17)10-14/h5,7-8,10,12,15H,2-4,6,9,11H2,1H3
InChIKeyLWFZJLVEPBCERQ-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.79
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone?
The IUPAC name of 2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone (CID 105102408) is 2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone?
The canonical SMILES for 2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone is CCC1CCCCC1C(=O)COc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone?
The InChIKey is LWFZJLVEPBCERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-2-12-6-3-4-9-15(12)16(18)11-19-14-8-5-7-13(17)10-14/h5,7-8,10,12,15H,2-4,6,9,11H2,1H3.
What are the key properties of 2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone?
2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone has a molecular weight of 280.79 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone is sourced from PubChem (CID 105102408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).