3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid

C11H13FO2 — CID 123290447

IUPAC3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid
SMILESC=CCC(C(=O)O)C(C=C)=CC(=C)F
InChIInChI=1S/C11H13FO2/c1-4-6-10(11(13)14)9(5-2)7-8(3)12/h4-5,7,10H,1-3,6H2,(H,13,14)
InChIKeyVMDBFQZAXGGESH-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.86
Rot. Bonds6

About 3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid

3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid (PubChem CID 123290447) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid.

Molecular Properties

Compound Name3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid
PubChem CID123290447
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid
SMILESC=CCC(C(=O)O)C(C=C)=CC(=C)F
InChIInChI=1S/C11H13FO2/c1-4-6-10(11(13)14)9(5-2)7-8(3)12/h4-5,7,10H,1-3,6H2,(H,13,14)
InChIKeyVMDBFQZAXGGESH-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.86
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-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid?
The IUPAC name of 3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid (CID 123290447) is 3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid.
What is the SMILES notation for 3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid?
The canonical SMILES for 3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid is C=CCC(C(=O)O)C(C=C)=CC(=C)F.
What is the InChIKey of 3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid?
The InChIKey is VMDBFQZAXGGESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-4-6-10(11(13)14)9(5-2)7-8(3)12/h4-5,7,10H,1-3,6H2,(H,13,14).
What are the key properties of 3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid?
3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid has a molecular weight of 196.22 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-5-fluoro-2-prop-2-enylhexa-3,5-dienoic acid is sourced from PubChem (CID 123290447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).