(2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal

C10H11F3O3 — CID 147850337

IUPAC(2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal
SMILESC=C(O)/C(=C\C(C=O)=C/COC)C(F)(F)F
InChIInChI=1S/C10H11F3O3/c1-7(15)9(10(11,12)13)5-8(6-14)3-4-16-2/h3,5-6,15H,1,4H2,2H3/b8-3+,9-5+
InChIKeyHURVOYORZXHSFQ-RWQQVSAMSA-N
MW236.19 g/mol
LogP2.32
Rot. Bonds5

About (2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal

(2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal (PubChem CID 147850337) has the molecular formula C10H11F3O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is (2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal.

Molecular Properties

Compound Name(2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal
PubChem CID147850337
Molecular FormulaC10H11F3O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Name(2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal
SMILESC=C(O)/C(=C\C(C=O)=C/COC)C(F)(F)F
InChIInChI=1S/C10H11F3O3/c1-7(15)9(10(11,12)13)5-8(6-14)3-4-16-2/h3,5-6,15H,1,4H2,2H3/b8-3+,9-5+
InChIKeyHURVOYORZXHSFQ-RWQQVSAMSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal?
The IUPAC name of (2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal (CID 147850337) is (2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal.
What is the SMILES notation for (2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal?
The canonical SMILES for (2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal is C=C(O)/C(=C\C(C=O)=C/COC)C(F)(F)F.
What is the InChIKey of (2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal?
The InChIKey is HURVOYORZXHSFQ-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/h3,5-6,15H,1,4H2,2H3/b8-3+,9-5+.
What are the key properties of (2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal?
(2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal has a molecular weight of 236.19 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal is sourced from PubChem (CID 147850337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).