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

C13H15F3O2 — CID 169137163

IUPAC2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal
SMILESC=C/C=C(\C=C)COC(C=O)(CC=C)C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-4-7-11(6-3)9-18-12(10-17,8-5-2)13(14,15)16/h4-7,10H,1-3,8-9H2/b11-7+
InChIKeyABJACAPLMRRVDS-YRNVUSSQSA-N
MW260.25 g/mol
LogP3.38
Rot. Bonds8

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

2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal (PubChem CID 169137163) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal.

Molecular Properties

Compound Name2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal
PubChem CID169137163
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal
SMILESC=C/C=C(\C=C)COC(C=O)(CC=C)C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-4-7-11(6-3)9-18-12(10-17,8-5-2)13(14,15)16/h4-7,10H,1-3,8-9H2/b11-7+
InChIKeyABJACAPLMRRVDS-YRNVUSSQSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-Fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 23291758
3-Fluoro-1-prop-2-enoxycyclohexa-2,4-diene-1-carbaldehyde
CID 140139038
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal;methoxyethane
CID 169137162

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal?
The IUPAC name of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal (CID 169137163) is 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal.
What is the SMILES notation for 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal?
The canonical SMILES for 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal is C=C/C=C(\C=C)COC(C=O)(CC=C)C(F)(F)F.
What is the InChIKey of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal?
The InChIKey is ABJACAPLMRRVDS-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-4-7-11(6-3)9-18-12(10-17,8-5-2)13(14,15)16/h4-7,10H,1-3,8-9H2/b11-7+.
What are the key properties of 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal?
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal has a molecular weight of 260.25 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enal is sourced from PubChem (CID 169137163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).