ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate

C11H15F3O3 — CID 130282661

IUPACethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate
SMILESC=C/C=C(\OC(C)CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H15F3O3/c1-4-6-9(10(15)16-5-2)17-8(3)7-11(12,13)14/h4,6,8H,1,5,7H2,2-3H3/b9-6-
InChIKeyAQKNNZPGXZEBOJ-TWGQIWQCSA-N
MW252.23 g/mol
LogP2.98
Rot. Bonds6

About ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate

ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate (PubChem CID 130282661) has the molecular formula C11H15F3O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate
PubChem CID130282661
Molecular FormulaC11H15F3O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Nameethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate
SMILESC=C/C=C(\OC(C)CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H15F3O3/c1-4-6-9(10(15)16-5-2)17-8(3)7-11(12,13)14/h4,6,8H,1,5,7H2,2-3H3/b9-6-
InChIKeyAQKNNZPGXZEBOJ-TWGQIWQCSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.98
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
CID 173178621
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396
ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
CID 11096459
(3E,5Z)-4-ethoxy-5-propan-2-ylhepta-1,3,5-triene
CID 144527546
ethyl 4,4,4-trifluoro-2-formylbutanoate
CID 10997959
(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
(3Z)-4-ethoxy-5-methylhexa-1,3-diene
CID 166091166
(3E,5E)-4-ethoxy-5-methoxyocta-1,3,5,7-tetraene
CID 143496592
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate?
The IUPAC name of ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate (CID 130282661) is ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate?
The canonical SMILES for ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate is C=C/C=C(\OC(C)CC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate?
The InChIKey is AQKNNZPGXZEBOJ-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H15F3O3/c1-4-6-9(10(15)16-5-2)17-8(3)7-11(12,13)14/h4,6,8H,1,5,7H2,2-3H3/b9-6-.
What are the key properties of ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate?
ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate has a molecular weight of 252.23 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate is sourced from PubChem (CID 130282661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).