fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate

C9H12F2O4 — CID 174833905

IUPACfluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate
SMILESCCOC=C(C(=O)OF)C(=O)C(F)CC
InChIInChI=1S/C9H12F2O4/c1-3-7(10)8(12)6(5-14-4-2)9(13)15-11/h5,7H,3-4H2,1-2H3
InChIKeyUQLQCSHBIYCVDC-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.65
Rot. Bonds6

About fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate

fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate (PubChem CID 174833905) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate.

Molecular Properties

Compound Namefluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate
PubChem CID174833905
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Namefluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate
SMILESCCOC=C(C(=O)OF)C(=O)C(F)CC
InChIInChI=1S/C9H12F2O4/c1-3-7(10)8(12)6(5-14-4-2)9(13)15-11/h5,7H,3-4H2,1-2H3
InChIKeyUQLQCSHBIYCVDC-UHFFFAOYSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate
CID 88811779
butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 151787281
2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid
CID 150868880
methyl 2-(ethoxymethylidene)-3-oxobutanoate
CID 54517351
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
5-(ethoxymethylidene)nonane-4,6-dione
CID 166927824
4-(ethoxymethylidene)-2-methylheptan-3-one
CID 90706557
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
CID 165050811
2-(ethoxymethylidene)-3-oxopentanoic acid
CID 87879356
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063

Frequently Asked Questions

What is the IUPAC name of fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate?
The IUPAC name of fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate (CID 174833905) is fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate.
What is the SMILES notation for fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate?
The canonical SMILES for fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate is CCOC=C(C(=O)OF)C(=O)C(F)CC.
What is the InChIKey of fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate?
The InChIKey is UQLQCSHBIYCVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-3-7(10)8(12)6(5-14-4-2)9(13)15-11/h5,7H,3-4H2,1-2H3.
What are the key properties of fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate?
fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate has a molecular weight of 222.19 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate is sourced from PubChem (CID 174833905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).