2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone

C17H22Cl2O2 — CID 116749946

IUPAC2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
SMILESCCOC1(C(=O)Cc2c(Cl)cccc2Cl)CCCC(C)C1
InChIInChI=1S/C17H22Cl2O2/c1-3-21-17(9-5-6-12(2)11-17)16(20)10-13-14(18)7-4-8-15(13)19/h4,7-8,12H,3,5-6,9-11H2,1-2H3
InChIKeyBNXVBCWMJMZAGN-UHFFFAOYSA-N
MW329.27 g/mol
LogP5.09
Rot. Bonds5

About 2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone

2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone (PubChem CID 116749946) has the molecular formula C17H22Cl2O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
PubChem CID116749946
Molecular FormulaC17H22Cl2O2
Molecular Weight329.27 g/mol
Exact Mass328.10
IUPAC Name2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
SMILESCCOC1(C(=O)Cc2c(Cl)cccc2Cl)CCCC(C)C1
InChIInChI=1S/C17H22Cl2O2/c1-3-21-17(9-5-6-12(2)11-17)16(20)10-13-14(18)7-4-8-15(13)19/h4,7-8,12H,3,5-6,9-11H2,1-2H3
InChIKeyBNXVBCWMJMZAGN-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone (CID 116749946) is 2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone is CCOC1(C(=O)Cc2c(Cl)cccc2Cl)CCCC(C)C1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone?
The InChIKey is BNXVBCWMJMZAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O2/c1-3-21-17(9-5-6-12(2)11-17)16(20)10-13-14(18)7-4-8-15(13)19/h4,7-8,12H,3,5-6,9-11H2,1-2H3.
What are the key properties of 2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone?
2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone has a molecular weight of 329.27 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone is sourced from PubChem (CID 116749946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).