2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane

C16H23F3O3 — CID 169137162

IUPAC2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane
SMILESC=C/C=C(\C=C)COC(C=O)(CC=C)C(F)(F)F.CCOC
InChIInChI=1S/C13H15F3O2.C3H8O/c1-4-7-11(6-3)9-18-12(10-17,8-5-2)13(14,15)16;1-3-4-2/h4-7,10H,1-3,8-9H2;3H2,1-2H3/b11-7+;
InChIKeyQTTSHXBZYFDBRK-RVDQCCQOSA-N
MW320.35 g/mol
LogP4.03
Rot. Bonds9

About 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane

2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane (PubChem CID 169137162) has the molecular formula C16H23F3O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane.

Molecular Properties

Compound Name2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane
PubChem CID169137162
Molecular FormulaC16H23F3O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane
SMILESC=C/C=C(\C=C)COC(C=O)(CC=C)C(F)(F)F.CCOC
InChIInChI=1S/C13H15F3O2.C3H8O/c1-4-7-11(6-3)9-18-12(10-17,8-5-2)13(14,15)16;1-3-4-2/h4-7,10H,1-3,8-9H2;3H2,1-2H3/b11-7+;
InChIKeyQTTSHXBZYFDBRK-RVDQCCQOSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate
CID 169137435
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal
CID 169137163

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane?
The IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane (CID 169137162) is 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane.
What is the SMILES notation for 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane?
The canonical SMILES for 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane is C=C/C=C(\C=C)COC(C=O)(CC=C)C(F)(F)F.CCOC.
What is the InChIKey of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane?
The InChIKey is QTTSHXBZYFDBRK-RVDQCCQOSA-N. The full InChI is InChI=1S/C13H15F3O2.C3H8O/c1-4-7-11(6-3)9-18-12(10-17,8-5-2)13(14,15)16;1-3-4-2/h4-7,10H,1-3,8-9H2;3H2,1-2H3/b11-7+;.
What are the key properties of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane?
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane has a molecular weight of 320.35 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane is sourced from PubChem (CID 169137162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).