ethyl 6,6-difluoro-7-oxooctanoate

C10H16F2O3 — CID 58398021

IUPACethyl 6,6-difluoro-7-oxooctanoate
SMILESCCOC(=O)CCCCC(F)(F)C(C)=O
InChIInChI=1S/C10H16F2O3/c1-3-15-9(14)6-4-5-7-10(11,12)8(2)13/h3-7H2,1-2H3
InChIKeyYPGIZTBDGYCTMM-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.33
Rot. Bonds7

About ethyl 6,6-difluoro-7-oxooctanoate

ethyl 6,6-difluoro-7-oxooctanoate (PubChem CID 58398021) has the molecular formula C10H16F2O3 and a molecular weight of 222.23 g/mol. Its IUPAC name is ethyl 6,6-difluoro-7-oxooctanoate.

Molecular Properties

Compound Nameethyl 6,6-difluoro-7-oxooctanoate
PubChem CID58398021
Molecular FormulaC10H16F2O3
Molecular Weight222.23 g/mol
Exact Mass222.11
IUPAC Nameethyl 6,6-difluoro-7-oxooctanoate
SMILESCCOC(=O)CCCCC(F)(F)C(C)=O
InChIInChI=1S/C10H16F2O3/c1-3-15-9(14)6-4-5-7-10(11,12)8(2)13/h3-7H2,1-2H3
InChIKeyYPGIZTBDGYCTMM-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-difluoro-7-oxooctanoate?
The IUPAC name of ethyl 6,6-difluoro-7-oxooctanoate (CID 58398021) is ethyl 6,6-difluoro-7-oxooctanoate.
What is the SMILES notation for ethyl 6,6-difluoro-7-oxooctanoate?
The canonical SMILES for ethyl 6,6-difluoro-7-oxooctanoate is CCOC(=O)CCCCC(F)(F)C(C)=O.
What is the InChIKey of ethyl 6,6-difluoro-7-oxooctanoate?
The InChIKey is YPGIZTBDGYCTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O3/c1-3-15-9(14)6-4-5-7-10(11,12)8(2)13/h3-7H2,1-2H3.
What are the key properties of ethyl 6,6-difluoro-7-oxooctanoate?
ethyl 6,6-difluoro-7-oxooctanoate has a molecular weight of 222.23 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-difluoro-7-oxooctanoate is sourced from PubChem (CID 58398021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).