(2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid

C9H12F2O4 — CID 175298674

IUPAC(2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid
SMILESCCO/C=C(/C(=O)O)C(CC=O)C(F)F
InChIInChI=1S/C9H12F2O4/c1-2-15-5-7(9(13)14)6(3-4-12)8(10)11/h4-6,8H,2-3H2,1H3,(H,13,14)/b7-5+
InChIKeyNKJUFCXHLUELFI-FNORWQNLSA-N
MW222.19 g/mol
LogP1.46
Rot. Bonds7

About (2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid

(2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid (PubChem CID 175298674) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is (2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid
PubChem CID175298674
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name(2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid
SMILESCCO/C=C(/C(=O)O)C(CC=O)C(F)F
InChIInChI=1S/C9H12F2O4/c1-2-15-5-7(9(13)14)6(3-4-12)8(10)11/h4-6,8H,2-3H2,1H3,(H,13,14)/b7-5+
InChIKeyNKJUFCXHLUELFI-FNORWQNLSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(ethoxymethylidene)-6,6-difluoro-3,5-dioxohexanoic acid
CID 150868880
ethyl 2-hydroxy-4-oxobutanoate
CID 78382664
2-(ethoxymethylidene)-3-oxopentanoic acid
CID 87879356
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
CID 11665576
dimethyl 3-(ethoxymethylidene)pentanedioate
CID 141473696
ethyl (2S)-2-amino-4-oxobutanoate
CID 174339605
3-methylbutanal;2,2,2-trifluoroacetic acid
CID 175965377
3-ethoxy-2-fluoroprop-2-enoyl chloride
CID 54080437
ethyl 2-(ethoxymethylidene)-4-oxobutanoate
CID 174567833
7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid
CID 175392512
fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate
CID 174833905
(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid
CID 70362979

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid?
The IUPAC name of (2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid (CID 175298674) is (2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid.
What is the SMILES notation for (2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid?
The canonical SMILES for (2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid is CCO/C=C(/C(=O)O)C(CC=O)C(F)F.
What is the InChIKey of (2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid?
The InChIKey is NKJUFCXHLUELFI-FNORWQNLSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-2-15-5-7(9(13)14)6(3-4-12)8(10)11/h4-6,8H,2-3H2,1H3,(H,13,14)/b7-5+.
What are the key properties of (2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid?
(2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid has a molecular weight of 222.19 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(difluoromethyl)-2-(ethoxymethylidene)-5-oxopentanoic acid is sourced from PubChem (CID 175298674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).