tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate

C16H17F3O2 — CID 10990164

IUPACtert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate
SMILESCC(C)(C)OC(=O)/C=C(\C=C\c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3O2/c1-15(2,3)21-14(20)11-13(16(17,18)19)10-9-12-7-5-4-6-8-12/h4-11H,1-3H3/b10-9+,13-11+
InChIKeyCPCUJMPQLBBGAB-SNMPHBPQSA-N
MW298.30 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate

tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate (PubChem CID 10990164) has the molecular formula C16H17F3O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate
PubChem CID10990164
Molecular FormulaC16H17F3O2
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Nametert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate
SMILESCC(C)(C)OC(=O)/C=C(\C=C\c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3O2/c1-15(2,3)21-14(20)11-13(16(17,18)19)10-9-12-7-5-4-6-8-12/h4-11H,1-3H3/b10-9+,13-11+
InChIKeyCPCUJMPQLBBGAB-SNMPHBPQSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate (CID 10990164) is tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate is CC(C)(C)OC(=O)/C=C(\C=C\c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate?
The InChIKey is CPCUJMPQLBBGAB-SNMPHBPQSA-N. The full InChI is InChI=1S/C16H17F3O2/c1-15(2,3)21-14(20)11-13(16(17,18)19)10-9-12-7-5-4-6-8-12/h4-11H,1-3H3/b10-9+,13-11+.
What are the key properties of tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate?
tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate has a molecular weight of 298.30 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate is sourced from PubChem (CID 10990164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).