(E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal

C10H11F3O3 — CID 123979399

IUPAC(E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal
SMILESCOC/C=C(C=O)\C=C(/C(C)=O)C(F)(F)F
InChIInChI=1S/C10H11F3O3/c1-7(15)9(10(11,12)13)5-8(6-14)3-4-16-2/h3,5-6H,4H2,1-2H3/b8-3+,9-5+
InChIKeyJMVOJXSSZYHFCT-RWQQVSAMSA-N
MW236.19 g/mol
LogP1.84
Rot. Bonds5

About (E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal

(E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal (PubChem CID 123979399) has the molecular formula C10H11F3O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is (E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal.

Molecular Properties

Compound Name(E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal
PubChem CID123979399
Molecular FormulaC10H11F3O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Name(E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal
SMILESCOC/C=C(C=O)\C=C(/C(C)=O)C(F)(F)F
InChIInChI=1S/C10H11F3O3/c1-7(15)9(10(11,12)13)5-8(6-14)3-4-16-2/h3,5-6H,4H2,1-2H3/b8-3+,9-5+
InChIKeyJMVOJXSSZYHFCT-RWQQVSAMSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal?
The IUPAC name of (E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal (CID 123979399) is (E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal.
What is the SMILES notation for (E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal?
The canonical SMILES for (E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal is COC/C=C(C=O)\C=C(/C(C)=O)C(F)(F)F.
What is the InChIKey of (E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal?
The InChIKey is JMVOJXSSZYHFCT-RWQQVSAMSA-N. The full InChI is InChI=1S/C10H11F3O3/c1-7(15)9(10(11,12)13)5-8(6-14)3-4-16-2/h3,5-6H,4H2,1-2H3/b8-3+,9-5+.
What are the key properties of (E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal?
(E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal has a molecular weight of 236.19 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal is sourced from PubChem (CID 123979399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).