ethyl 2,2-difluoro-5-oxoheptanoate

C9H14F2O3 — CID 102436729

IUPACethyl 2,2-difluoro-5-oxoheptanoate
SMILESCCOC(=O)C(F)(F)CCC(=O)CC
InChIInChI=1S/C9H14F2O3/c1-3-7(12)5-6-9(10,11)8(13)14-4-2/h3-6H2,1-2H3
InChIKeyLIGKVPXLKHSCPO-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.94
Rot. Bonds6

About ethyl 2,2-difluoro-5-oxoheptanoate

ethyl 2,2-difluoro-5-oxoheptanoate (PubChem CID 102436729) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is ethyl 2,2-difluoro-5-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-5-oxoheptanoate
PubChem CID102436729
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Nameethyl 2,2-difluoro-5-oxoheptanoate
SMILESCCOC(=O)C(F)(F)CCC(=O)CC
InChIInChI=1S/C9H14F2O3/c1-3-7(12)5-6-9(10,11)8(13)14-4-2/h3-6H2,1-2H3
InChIKeyLIGKVPXLKHSCPO-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2,2-difluoro-12-hydroxydodecanoate
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ethyl 6-bromo-2,2-difluorohexanoate
CID 71371141
ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
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CID 157367290
ethyl 4-deuterio-2,2-difluorooctanoate
CID 10375803
ethyl 3-(diethylamino)-2,2-difluoropropanoate
CID 165462846
ethyl 2,2-difluoro-3-methylsulfinylpropanoate
CID 165462653
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-5-oxoheptanoate?
The IUPAC name of ethyl 2,2-difluoro-5-oxoheptanoate (CID 102436729) is ethyl 2,2-difluoro-5-oxoheptanoate.
What is the SMILES notation for ethyl 2,2-difluoro-5-oxoheptanoate?
The canonical SMILES for ethyl 2,2-difluoro-5-oxoheptanoate is CCOC(=O)C(F)(F)CCC(=O)CC.
What is the InChIKey of ethyl 2,2-difluoro-5-oxoheptanoate?
The InChIKey is LIGKVPXLKHSCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-3-7(12)5-6-9(10,11)8(13)14-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-5-oxoheptanoate?
ethyl 2,2-difluoro-5-oxoheptanoate has a molecular weight of 208.20 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-5-oxoheptanoate is sourced from PubChem (CID 102436729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).