ethyl 6,6-difluoro-3,5-dioxohexanoate

C8H10F2O4 — CID 141484387

IUPACethyl 6,6-difluoro-3,5-dioxohexanoate
SMILESCCOC(=O)CC(=O)CC(=O)C(F)F
InChIInChI=1S/C8H10F2O4/c1-2-14-7(13)4-5(11)3-6(12)8(9)10/h8H,2-4H2,1H3
InChIKeyVKDCHOHSBIMSFY-UHFFFAOYSA-N
MW208.16 g/mol
LogP0.73
Rot. Bonds6

About ethyl 6,6-difluoro-3,5-dioxohexanoate

ethyl 6,6-difluoro-3,5-dioxohexanoate (PubChem CID 141484387) has the molecular formula C8H10F2O4 and a molecular weight of 208.16 g/mol. Its IUPAC name is ethyl 6,6-difluoro-3,5-dioxohexanoate.

Molecular Properties

Compound Nameethyl 6,6-difluoro-3,5-dioxohexanoate
PubChem CID141484387
Molecular FormulaC8H10F2O4
Molecular Weight208.16 g/mol
Exact Mass208.05
IUPAC Nameethyl 6,6-difluoro-3,5-dioxohexanoate
SMILESCCOC(=O)CC(=O)CC(=O)C(F)F
InChIInChI=1S/C8H10F2O4/c1-2-14-7(13)4-5(11)3-6(12)8(9)10/h8H,2-4H2,1H3
InChIKeyVKDCHOHSBIMSFY-UHFFFAOYSA-N
XLogP0.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 118525431
CID 118525431
ethyl 6-methyl-3,5-dioxoheptanoate
CID 162481991
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
diethyl 3,16-dioxooctadecanedioate
CID 23533061
2,2-difluoroacetic acid;ethyl 2-fluoroacetate
CID 174837153
ethyl 2-[(2,2-difluoroacetyl)amino]acetate
CID 103514329
ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate
CID 42626259
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
ethyl 3-oxoheptanoate
CID 559036

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-difluoro-3,5-dioxohexanoate?
The IUPAC name of ethyl 6,6-difluoro-3,5-dioxohexanoate (CID 141484387) is ethyl 6,6-difluoro-3,5-dioxohexanoate.
What is the SMILES notation for ethyl 6,6-difluoro-3,5-dioxohexanoate?
The canonical SMILES for ethyl 6,6-difluoro-3,5-dioxohexanoate is CCOC(=O)CC(=O)CC(=O)C(F)F.
What is the InChIKey of ethyl 6,6-difluoro-3,5-dioxohexanoate?
The InChIKey is VKDCHOHSBIMSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O4/c1-2-14-7(13)4-5(11)3-6(12)8(9)10/h8H,2-4H2,1H3.
What are the key properties of ethyl 6,6-difluoro-3,5-dioxohexanoate?
ethyl 6,6-difluoro-3,5-dioxohexanoate has a molecular weight of 208.16 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-difluoro-3,5-dioxohexanoate is sourced from PubChem (CID 141484387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).