2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid

C9H10F2O5 — CID 150868880

IUPAC2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid
SMILESCCOC=C(C(=O)O)C(=O)CC(=O)C(F)F
InChIInChI=1S/C9H10F2O5/c1-2-16-4-5(9(14)15)6(12)3-7(13)8(10)11/h4,8H,2-3H2,1H3,(H,14,15)
InChIKeyKTPRWXCXOCCGET-UHFFFAOYSA-N
MW236.17 g/mol
LogP0.78
Rot. Bonds7

About 2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid

2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid (PubChem CID 150868880) has the molecular formula C9H10F2O5 and a molecular weight of 236.17 g/mol. Its IUPAC name is 2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid.

Molecular Properties

Compound Name2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid
PubChem CID150868880
Molecular FormulaC9H10F2O5
Molecular Weight236.17 g/mol
Exact Mass236.05
IUPAC Name2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid
SMILESCCOC=C(C(=O)O)C(=O)CC(=O)C(F)F
InChIInChI=1S/C9H10F2O5/c1-2-16-4-5(9(14)15)6(12)3-7(13)8(10)11/h4,8H,2-3H2,1H3,(H,14,15)
InChIKeyKTPRWXCXOCCGET-UHFFFAOYSA-N
XLogP0.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
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

2-(ethoxymethylidene)-3-oxopentanoic acid
CID 87879356
(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid
CID 118092145
(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid
CID 70362979
5-(ethoxymethylidene)nonane-4,6-dione
CID 166927824
(Z)-2-benzoyl-3-ethoxyprop-2-enoic acid
CID 18689851
2-benzoyl-3-ethoxyprop-2-enoic acid
CID 54394152
CID 118525431
CID 118525431
2-(butoxymethylidene)propanedioic acid
CID 149150850
fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate
CID 174833905
methyl 2-(ethoxymethylidene)-3-oxobutanoate
CID 54517351
(2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid
CID 175298674
methyl 4,4-difluoro-3-oxobutanoate
CID 13179258

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid?
The IUPAC name of 2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid (CID 150868880) is 2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid.
What is the SMILES notation for 2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid?
The canonical SMILES for 2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid is CCOC=C(C(=O)O)C(=O)CC(=O)C(F)F.
What is the InChIKey of 2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid?
The InChIKey is KTPRWXCXOCCGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O5/c1-2-16-4-5(9(14)15)6(12)3-7(13)8(10)11/h4,8H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid?
2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid has a molecular weight of 236.17 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid is sourced from PubChem (CID 150868880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).