ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate

C9H13F3O3Se — CID 122211449

IUPACethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate
SMILESCCOC(=O)/C=C(/C[Se]C(F)(F)F)OCC
InChIInChI=1S/C9H13F3O3Se/c1-3-14-7(5-8(13)15-4-2)6-16-9(10,11)12/h5H,3-4,6H2,1-2H3/b7-5-
InChIKeyLWICWXROORLQTE-ALCCZGGFSA-N
MW305.15 g/mol
LogP2.11
Rot. Bonds6

About ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate

ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate (PubChem CID 122211449) has the molecular formula C9H13F3O3Se and a molecular weight of 305.15 g/mol. Its IUPAC name is ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate
PubChem CID122211449
Molecular FormulaC9H13F3O3Se
Molecular Weight305.15 g/mol
Exact Mass306.00
IUPAC Nameethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate
SMILESCCOC(=O)/C=C(/C[Se]C(F)(F)F)OCC
InChIInChI=1S/C9H13F3O3Se/c1-3-14-7(5-8(13)15-4-2)6-16-9(10,11)12/h5H,3-4,6H2,1-2H3/b7-5-
InChIKeyLWICWXROORLQTE-ALCCZGGFSA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate?
The IUPAC name of ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate (CID 122211449) is ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate is CCOC(=O)/C=C(/C[Se]C(F)(F)F)OCC.
What is the InChIKey of ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate?
The InChIKey is LWICWXROORLQTE-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H13F3O3Se/c1-3-14-7(5-8(13)15-4-2)6-16-9(10,11)12/h5H,3-4,6H2,1-2H3/b7-5-.
What are the key properties of ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate?
ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate has a molecular weight of 305.15 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethoxy-4-(trifluoromethylselanyl)but-2-enoate is sourced from PubChem (CID 122211449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).