ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate

C9H13F3O3 — CID 10878849

IUPACethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate
SMILESCCCO/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-3-5-15-7(9(10,11)12)6-8(13)14-4-2/h6H,3-5H2,1-2H3/b7-6-
InChIKeyGHOTZQZUPGJFQF-SREVYHEPSA-N
MW226.19 g/mol
LogP2.42
Rot. Bonds5

About ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate

ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate (PubChem CID 10878849) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate
PubChem CID10878849
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Nameethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate
SMILESCCCO/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-3-5-15-7(9(10,11)12)6-8(13)14-4-2/h6H,3-5H2,1-2H3/b7-6-
InChIKeyGHOTZQZUPGJFQF-SREVYHEPSA-N
XLogP2.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (Z)-4,4,4-trifluoro-3-propoxybut-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 (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate (CID 10878849) is ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate is CCCO/C(=C\C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate?
The InChIKey is GHOTZQZUPGJFQF-SREVYHEPSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-3-5-15-7(9(10,11)12)6-8(13)14-4-2/h6H,3-5H2,1-2H3/b7-6-.
What are the key properties of ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate?
ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate has a molecular weight of 226.19 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate is sourced from PubChem (CID 10878849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).