methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate

C17H22F2O4 — CID 54494468

IUPACmethyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCOC(=O)CC(=O)CC(O)(CCc1c(F)cccc1F)C(C)C
InChIInChI=1S/C17H22F2O4/c1-11(2)17(22,10-12(20)9-16(21)23-3)8-7-13-14(18)5-4-6-15(13)19/h4-6,11,22H,7-10H2,1-3H3
InChIKeyXYBLSTRSRVNUFO-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.81
Rot. Bonds8

About methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate

methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate (PubChem CID 54494468) has the molecular formula C17H22F2O4 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
PubChem CID54494468
Molecular FormulaC17H22F2O4
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namemethyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCOC(=O)CC(=O)CC(O)(CCc1c(F)cccc1F)C(C)C
InChIInChI=1S/C17H22F2O4/c1-11(2)17(22,10-12(20)9-16(21)23-3)8-7-13-14(18)5-4-6-15(13)19/h4-6,11,22H,7-10H2,1-3H3
InChIKeyXYBLSTRSRVNUFO-UHFFFAOYSA-N
XLogP2.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The IUPAC name of methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate (CID 54494468) is methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate.
What is the SMILES notation for methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The canonical SMILES for methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate is COC(=O)CC(=O)CC(O)(CCc1c(F)cccc1F)C(C)C.
What is the InChIKey of methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The InChIKey is XYBLSTRSRVNUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O4/c1-11(2)17(22,10-12(20)9-16(21)23-3)8-7-13-14(18)5-4-6-15(13)19/h4-6,11,22H,7-10H2,1-3H3.
What are the key properties of methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate has a molecular weight of 328.36 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate is sourced from PubChem (CID 54494468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).