ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate

C9H11F3O2 — CID 11275789

IUPACethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate
SMILESC=CC/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-3-5-7(9(10,11)12)6-8(13)14-4-2/h3,6H,1,4-5H2,2H3/b7-6+
InChIKeyHFXJIRSMTJZPAG-VOTSOKGWSA-N
MW208.18 g/mol
LogP2.61
Rot. Bonds4

About ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate

ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate (PubChem CID 11275789) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate
PubChem CID11275789
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Nameethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate
SMILESC=CC/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-3-5-7(9(10,11)12)6-8(13)14-4-2/h3,6H,1,4-5H2,2H3/b7-6+
InChIKeyHFXJIRSMTJZPAG-VOTSOKGWSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate 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 trans-2-hexenoate
CID 5364778
Ethyl hex-2-enoate
CID 519129
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247
Ethyl (3Z)-hexenoate
CID 12349896
Ethyl 3-(trifluoromethyl)crotonate
CID 5702870
Allyl hexenoate
CID 11812127
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
CID 131881186
Ethyl 4,4,4-trifluoro-3-methylbut-2-enoate
CID 5838607

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate?
The IUPAC name of ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate (CID 11275789) is ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate.
What is the SMILES notation for ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate?
The canonical SMILES for ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate is C=CC/C(=C\C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate?
The InChIKey is HFXJIRSMTJZPAG-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-3-5-7(9(10,11)12)6-8(13)14-4-2/h3,6H,1,4-5H2,2H3/b7-6+.
What are the key properties of ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate?
ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate has a molecular weight of 208.18 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-(trifluoromethyl)hexa-2,5-dienoate is sourced from PubChem (CID 11275789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).