ethyl (E)-2-fluorobut-2-enoate

C6H9FO2 — CID 15594785

IUPACethyl (E)-2-fluorobut-2-enoate
SMILESC/C=C(/F)C(=O)OCC
InChIInChI=1S/C6H9FO2/c1-3-5(7)6(8)9-4-2/h3H,4H2,1-2H3/b5-3+
InChIKeyQLHGLYDXAPYODR-HWKANZROSA-N
MW132.13 g/mol
LogP1.42
Rot. Bonds2

About ethyl (E)-2-fluorobut-2-enoate

ethyl (E)-2-fluorobut-2-enoate (PubChem CID 15594785) has the molecular formula C6H9FO2 and a molecular weight of 132.13 g/mol. Its IUPAC name is ethyl (E)-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluorobut-2-enoate
PubChem CID15594785
Molecular FormulaC6H9FO2
Molecular Weight132.13 g/mol
Exact Mass132.06
IUPAC Nameethyl (E)-2-fluorobut-2-enoate
SMILESC/C=C(/F)C(=O)OCC
InChIInChI=1S/C6H9FO2/c1-3-5(7)6(8)9-4-2/h3H,4H2,1-2H3/b5-3+
InChIKeyQLHGLYDXAPYODR-HWKANZROSA-N
XLogP1.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.13
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-fluorobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride
CID 173046033
ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate
CID 71480714
diethyl (Z)-2-fluoropent-2-enedioate
CID 15698213
ethyl (Z)-2-fluoro-4-methylhex-2-enoate
CID 24806138
ethyl (Z)-2-fluorooct-2-enoate
CID 10867106
ethyl (Z,4R)-2-fluoro-5-hydroxy-4-methylpent-2-enoate
CID 15709367
ethyl (Z)-2-fluorohexadec-2-enoate
CID 89415305
ethyl 2,3-difluorobut-2-enoate
CID 73190120
CID 159370772
CID 159370772
1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 70369383
ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate
CID 11344684

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluorobut-2-enoate?
The IUPAC name of ethyl (E)-2-fluorobut-2-enoate (CID 15594785) is ethyl (E)-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluorobut-2-enoate?
The canonical SMILES for ethyl (E)-2-fluorobut-2-enoate is C/C=C(/F)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-fluorobut-2-enoate?
The InChIKey is QLHGLYDXAPYODR-HWKANZROSA-N. The full InChI is InChI=1S/C6H9FO2/c1-3-5(7)6(8)9-4-2/h3H,4H2,1-2H3/b5-3+.
What are the key properties of ethyl (E)-2-fluorobut-2-enoate?
ethyl (E)-2-fluorobut-2-enoate has a molecular weight of 132.13 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluorobut-2-enoate is sourced from PubChem (CID 15594785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).