ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate

C15H19F3O3 — CID 169137435

IUPACethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate
SMILESC=C/C=C(\C=C)COC(CC=C)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H19F3O3/c1-5-9-12(7-3)11-21-14(10-6-2,15(16,17)18)13(19)20-8-4/h5-7,9H,1-3,8,10-11H2,4H3/b12-9+
InChIKeyKZONAZVALRWMJT-FMIVXFBMSA-N
MW304.31 g/mol
LogP3.74
Rot. Bonds9

About ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate

ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate (PubChem CID 169137435) has the molecular formula C15H19F3O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate
PubChem CID169137435
Molecular FormulaC15H19F3O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Nameethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate
SMILESC=C/C=C(\C=C)COC(CC=C)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H19F3O3/c1-5-9-12(7-3)11-21-14(10-6-2,15(16,17)18)13(19)20-8-4/h5-7,9H,1-3,8,10-11H2,4H3/b12-9+
InChIKeyKZONAZVALRWMJT-FMIVXFBMSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 4920697
Ethyl 2-(allyloxy)-3,3-difluoro-2-methylpent-4-enoate
CID 86690122
ethyl 3,3-difluoro-2-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 86690124
Methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate
CID 123210530
3-Cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)-1,4-dioxane-2,5-dione
CID 132186163
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate
CID 134590702
ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate
CID 162726624
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid
CID 162726657
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane
CID 169137162
methyl (6S)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323297
methyl (6R)-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323298
methyl (2R,5Z)-5-ethylidene-4-(2-methylprop-1-enyl)-2-(trifluoromethyl)pyran-2-carboxylate
CID 101848478

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate (CID 169137435) is ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate is C=C/C=C(\C=C)COC(CC=C)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is KZONAZVALRWMJT-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H19F3O3/c1-5-9-12(7-3)11-21-14(10-6-2,15(16,17)18)13(19)20-8-4/h5-7,9H,1-3,8,10-11H2,4H3/b12-9+.
What are the key properties of ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate?
ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 304.31 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 169137435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).