methyl 6-(3,4-difluorophenyl)-2-oxohexanoate

C13H14F2O3 — CID 18175130

IUPACmethyl 6-(3,4-difluorophenyl)-2-oxohexanoate
SMILESCOC(=O)C(=O)CCCCc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2O3/c1-18-13(17)12(16)5-3-2-4-9-6-7-10(14)11(15)8-9/h6-8H,2-5H2,1H3
InChIKeyHHJNDLRRBXDEBO-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.42
Rot. Bonds6

About methyl 6-(3,4-difluorophenyl)-2-oxohexanoate

methyl 6-(3,4-difluorophenyl)-2-oxohexanoate (PubChem CID 18175130) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is methyl 6-(3,4-difluorophenyl)-2-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(3,4-difluorophenyl)-2-oxohexanoate
PubChem CID18175130
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namemethyl 6-(3,4-difluorophenyl)-2-oxohexanoate
SMILESCOC(=O)C(=O)CCCCc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2O3/c1-18-13(17)12(16)5-3-2-4-9-6-7-10(14)11(15)8-9/h6-8H,2-5H2,1H3
InChIKeyHHJNDLRRBXDEBO-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-difluorophenyl)-2-oxohexanoate?
The IUPAC name of methyl 6-(3,4-difluorophenyl)-2-oxohexanoate (CID 18175130) is methyl 6-(3,4-difluorophenyl)-2-oxohexanoate.
What is the SMILES notation for methyl 6-(3,4-difluorophenyl)-2-oxohexanoate?
The canonical SMILES for methyl 6-(3,4-difluorophenyl)-2-oxohexanoate is COC(=O)C(=O)CCCCc1ccc(F)c(F)c1.
What is the InChIKey of methyl 6-(3,4-difluorophenyl)-2-oxohexanoate?
The InChIKey is HHJNDLRRBXDEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-18-13(17)12(16)5-3-2-4-9-6-7-10(14)11(15)8-9/h6-8H,2-5H2,1H3.
What are the key properties of methyl 6-(3,4-difluorophenyl)-2-oxohexanoate?
methyl 6-(3,4-difluorophenyl)-2-oxohexanoate has a molecular weight of 256.25 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-difluorophenyl)-2-oxohexanoate is sourced from PubChem (CID 18175130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).