ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate

C9H11F3O2 — CID 58330610

IUPACethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate
SMILESC=C(C)/C=C(\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-4-14-8(13)7(5-6(2)3)9(10,11)12/h5H,2,4H2,1,3H3/b7-5+
InChIKeyDWURTDVKRXPCPG-FNORWQNLSA-N
MW208.18 g/mol
LogP2.61
Rot. Bonds3

About ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate

ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate (PubChem CID 58330610) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate
PubChem CID58330610
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Nameethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate
SMILESC=C(C)/C=C(\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-4-14-8(13)7(5-6(2)3)9(10,11)12/h5H,2,4H2,1,3H3/b7-5+
InChIKeyDWURTDVKRXPCPG-FNORWQNLSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
Ethyl 2-methyl-4,4,4-trifluorocrotonate
CID 5702867
Ethyl 5,5,5-trifluoropent-2-enoate
CID 15104041
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate
CID 71411375
Isopropyl 2,4-dimethyl-2E,4E-heptadienoate
CID 20056444
Ethyl 4-fluoro-3-methylpent-2-en-1-oate
CID 5702865
ethyl (2Z)-4-fluoro-3-methylpent-2-enoate
CID 23234171
ethyl (2E)-2-(2,2,2-trifluoroethylidene)hex-4-ynoate
CID 101501475
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135007861
ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate
CID 135008467
ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate
CID 135008560

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate (CID 58330610) is ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate is C=C(C)/C=C(\C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate?
The InChIKey is DWURTDVKRXPCPG-FNORWQNLSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-4-14-8(13)7(5-6(2)3)9(10,11)12/h5H,2,4H2,1,3H3/b7-5+.
What are the key properties of ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate?
ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate has a molecular weight of 208.18 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate is sourced from PubChem (CID 58330610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).