3-ethenyl-2-fluorohexanoic acid

C8H13FO2 — CID 71358357

IUPAC3-ethenyl-2-fluorohexanoic acid
SMILESC=CC(CCC)C(F)C(=O)O
InChIInChI=1S/C8H13FO2/c1-3-5-6(4-2)7(9)8(10)11/h4,6-7H,2-3,5H2,1H3,(H,10,11)
InChIKeyHDUQRDSZLPOSIW-UHFFFAOYSA-N
MW160.19 g/mol
LogP2.01
Rot. Bonds5

About 3-ethenyl-2-fluorohexanoic acid

3-ethenyl-2-fluorohexanoic acid (PubChem CID 71358357) has the molecular formula C8H13FO2 and a molecular weight of 160.19 g/mol. Its IUPAC name is 3-ethenyl-2-fluorohexanoic acid.

Molecular Properties

Compound Name3-ethenyl-2-fluorohexanoic acid
PubChem CID71358357
Molecular FormulaC8H13FO2
Molecular Weight160.19 g/mol
Exact Mass160.09
IUPAC Name3-ethenyl-2-fluorohexanoic acid
SMILESC=CC(CCC)C(F)C(=O)O
InChIInChI=1S/C8H13FO2/c1-3-5-6(4-2)7(9)8(10)11/h4,6-7H,2-3,5H2,1H3,(H,10,11)
InChIKeyHDUQRDSZLPOSIW-UHFFFAOYSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethenyl-2-fluorohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-fluorohexanoic acid?
The IUPAC name of 3-ethenyl-2-fluorohexanoic acid (CID 71358357) is 3-ethenyl-2-fluorohexanoic acid.
What is the SMILES notation for 3-ethenyl-2-fluorohexanoic acid?
The canonical SMILES for 3-ethenyl-2-fluorohexanoic acid is C=CC(CCC)C(F)C(=O)O.
What is the InChIKey of 3-ethenyl-2-fluorohexanoic acid?
The InChIKey is HDUQRDSZLPOSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2/c1-3-5-6(4-2)7(9)8(10)11/h4,6-7H,2-3,5H2,1H3,(H,10,11).
What are the key properties of 3-ethenyl-2-fluorohexanoic acid?
3-ethenyl-2-fluorohexanoic acid has a molecular weight of 160.19 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-fluorohexanoic acid is sourced from PubChem (CID 71358357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).