3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid

C12H13F3O2 — CID 123538746

IUPAC3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid
SMILESC=CCC(C(=O)O)C(C=C)=C(C=C)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-4-7-9(11(16)17)8(5-2)10(6-3)12(13,14)15/h4-6,9H,1-3,7H2,(H,16,17)
InChIKeyMWFSRILGJHMJRQ-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.49
Rot. Bonds6

About 3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid

3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid (PubChem CID 123538746) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid.

Molecular Properties

Compound Name3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid
PubChem CID123538746
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid
SMILESC=CCC(C(=O)O)C(C=C)=C(C=C)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-4-7-9(11(16)17)8(5-2)10(6-3)12(13,14)15/h4-6,9H,1-3,7H2,(H,16,17)
InChIKeyMWFSRILGJHMJRQ-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid?
The IUPAC name of 3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid (CID 123538746) is 3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid.
What is the SMILES notation for 3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid?
The canonical SMILES for 3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid is C=CCC(C(=O)O)C(C=C)=C(C=C)C(F)(F)F.
What is the InChIKey of 3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid?
The InChIKey is MWFSRILGJHMJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-4-7-9(11(16)17)8(5-2)10(6-3)12(13,14)15/h4-6,9H,1-3,7H2,(H,16,17).
What are the key properties of 3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid?
3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid has a molecular weight of 246.23 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-prop-2-enyl-4-(trifluoromethyl)hexa-3,5-dienoic acid is sourced from PubChem (CID 123538746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).