(3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid

C9H9F3O3 — CID 166085130

IUPAC(3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid
SMILESC=C/C=C(\C=C)C(O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H9F3O3/c1-3-5-6(4-2)8(15,7(13)14)9(10,11)12/h3-5,15H,1-2H2,(H,13,14)/b6-5+
InChIKeyVQNCEOZYGFVKLV-AATRIKPKSA-N
MW222.16 g/mol
LogP1.66
Rot. Bonds4

About (3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid

(3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid (PubChem CID 166085130) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is (3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid
PubChem CID166085130
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name(3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid
SMILESC=C/C=C(\C=C)C(O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H9F3O3/c1-3-5-6(4-2)8(15,7(13)14)9(10,11)12/h3-5,15H,1-2H2,(H,13,14)/b6-5+
InChIKeyVQNCEOZYGFVKLV-AATRIKPKSA-N
XLogP1.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid?
The IUPAC name of (3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid (CID 166085130) is (3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid.
What is the SMILES notation for (3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid?
The canonical SMILES for (3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid is C=C/C=C(\C=C)C(O)(C(=O)O)C(F)(F)F.
What is the InChIKey of (3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid?
The InChIKey is VQNCEOZYGFVKLV-AATRIKPKSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-3-5-6(4-2)8(15,7(13)14)9(10,11)12/h3-5,15H,1-2H2,(H,13,14)/b6-5+.
What are the key properties of (3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid?
(3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid has a molecular weight of 222.16 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dienoic acid is sourced from PubChem (CID 166085130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).