ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate

C9H15FO2 — CID 12927209

IUPACethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate
SMILESCCOC(=O)/C(=C(\C)F)C(C)C
InChIInChI=1S/C9H15FO2/c1-5-12-9(11)8(6(2)3)7(4)10/h6H,5H2,1-4H3/b8-7+
InChIKeyYGNYGPLFPHPPBV-BQYQJAHWSA-N
MW174.21 g/mol
LogP2.45
Rot. Bonds3

About ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate

ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate (PubChem CID 12927209) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate
PubChem CID12927209
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Nameethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate
SMILESCCOC(=O)/C(=C(\C)F)C(C)C
InChIInChI=1S/C9H15FO2/c1-5-12-9(11)8(6(2)3)7(4)10/h6H,5H2,1-4H3/b8-7+
InChIKeyYGNYGPLFPHPPBV-BQYQJAHWSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-fluoro-2-propan-2-ylbut-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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate?
The IUPAC name of ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate (CID 12927209) is ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate is CCOC(=O)/C(=C(\C)F)C(C)C.
What is the InChIKey of ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate?
The InChIKey is YGNYGPLFPHPPBV-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15FO2/c1-5-12-9(11)8(6(2)3)7(4)10/h6H,5H2,1-4H3/b8-7+.
What are the key properties of ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate?
ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate has a molecular weight of 174.21 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-fluoro-2-propan-2-ylbut-2-enoate is sourced from PubChem (CID 12927209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).