methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate

C13H14Cl2O3 — CID 107902610

IUPACmethyl 6-(2,6-dichlorophenyl)-4-oxohexanoate
SMILESCOC(=O)CCC(=O)CCc1c(Cl)cccc1Cl
InChIInChI=1S/C13H14Cl2O3/c1-18-13(17)8-6-9(16)5-7-10-11(14)3-2-4-12(10)15/h2-4H,5-8H2,1H3
InChIKeyZEXHYDFTOSQKTF-UHFFFAOYSA-N
MW289.16 g/mol
LogP3.45
Rot. Bonds6

About methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate

methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate (PubChem CID 107902610) has the molecular formula C13H14Cl2O3 and a molecular weight of 289.16 g/mol. Its IUPAC name is methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(2,6-dichlorophenyl)-4-oxohexanoate
PubChem CID107902610
Molecular FormulaC13H14Cl2O3
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Namemethyl 6-(2,6-dichlorophenyl)-4-oxohexanoate
SMILESCOC(=O)CCC(=O)CCc1c(Cl)cccc1Cl
InChIInChI=1S/C13H14Cl2O3/c1-18-13(17)8-6-9(16)5-7-10-11(14)3-2-4-12(10)15/h2-4H,5-8H2,1H3
InChIKeyZEXHYDFTOSQKTF-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate?
The IUPAC name of methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate (CID 107902610) is methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate.
What is the SMILES notation for methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate?
The canonical SMILES for methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate is COC(=O)CCC(=O)CCc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate?
The InChIKey is ZEXHYDFTOSQKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c1-18-13(17)8-6-9(16)5-7-10-11(14)3-2-4-12(10)15/h2-4H,5-8H2,1H3.
What are the key properties of methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate?
methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate has a molecular weight of 289.16 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate is sourced from PubChem (CID 107902610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).