ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate

C8H11FO4 — CID 134838835

IUPACethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate
SMILESCCOC(=O)/C(CC=O)=C(/F)OC
InChIInChI=1S/C8H11FO4/c1-3-13-8(11)6(4-5-10)7(9)12-2/h5H,3-4H2,1-2H3/b7-6-
InChIKeyIWLDJHSQPILWMN-SREVYHEPSA-N
MW190.17 g/mol
LogP0.97
Rot. Bonds5

About ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate

ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate (PubChem CID 134838835) has the molecular formula C8H11FO4 and a molecular weight of 190.17 g/mol. Its IUPAC name is ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate
PubChem CID134838835
Molecular FormulaC8H11FO4
Molecular Weight190.17 g/mol
Exact Mass190.06
IUPAC Nameethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate
SMILESCCOC(=O)/C(CC=O)=C(/F)OC
InChIInChI=1S/C8H11FO4/c1-3-13-8(11)6(4-5-10)7(9)12-2/h5H,3-4H2,1-2H3/b7-6-
InChIKeyIWLDJHSQPILWMN-SREVYHEPSA-N
XLogP0.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 2-methoxyimino-4-oxobutanoate
CID 87332904
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
alumane;ethyl 3-oxopropanoate
CID 173333802
ethyl 2-(ethoxymethylidene)-4-oxobutanoate
CID 174567833
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
potassium;ethyl 3-oxopropanoate;hydride
CID 174389655
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
ethyl 2-methoxybut-2-enoate
CID 141457807
ethyl (Z)-3-fluoro-2-propylhex-2-enoate
CID 102044202
ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate
CID 57338875
ethyl 2,3-difluorobut-2-enoate
CID 73190120
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate (CID 134838835) is ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate is CCOC(=O)/C(CC=O)=C(/F)OC.
What is the InChIKey of ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate?
The InChIKey is IWLDJHSQPILWMN-SREVYHEPSA-N. The full InChI is InChI=1S/C8H11FO4/c1-3-13-8(11)6(4-5-10)7(9)12-2/h5H,3-4H2,1-2H3/b7-6-.
What are the key properties of ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate?
ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate has a molecular weight of 190.17 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate is sourced from PubChem (CID 134838835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).