ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate

C12H19F3O4 — CID 141117545

IUPACethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)C(=CC(C)(OCC)OCC)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-5-17-10(16)9(12(13,14)15)8-11(4,18-6-2)19-7-3/h8H,5-7H2,1-4H3
InChIKeyDOHMYCHHQMEIKO-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.83
Rot. Bonds7

About ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate

ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate (PubChem CID 141117545) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate
PubChem CID141117545
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Nameethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)C(=CC(C)(OCC)OCC)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-5-17-10(16)9(12(13,14)15)8-11(4,18-6-2)19-7-3/h8H,5-7H2,1-4H3
InChIKeyDOHMYCHHQMEIKO-UHFFFAOYSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-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 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate?
The IUPAC name of ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate (CID 141117545) is ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate.
What is the SMILES notation for ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate?
The canonical SMILES for ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate is CCOC(=O)C(=CC(C)(OCC)OCC)C(F)(F)F.
What is the InChIKey of ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate?
The InChIKey is DOHMYCHHQMEIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-5-17-10(16)9(12(13,14)15)8-11(4,18-6-2)19-7-3/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate?
ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate has a molecular weight of 284.27 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-diethoxy-2-(trifluoromethyl)pent-2-enoate is sourced from PubChem (CID 141117545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).