3-ethenyl-2,2-difluorohexanoic acid

C8H12F2O2 — CID 14088478

IUPAC3-ethenyl-2,2-difluorohexanoic acid
SMILESC=CC(CCC)C(F)(F)C(=O)O
InChIInChI=1S/C8H12F2O2/c1-3-5-6(4-2)8(9,10)7(11)12/h4,6H,2-3,5H2,1H3,(H,11,12)
InChIKeyVEJFAFYYKIZORJ-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.31
Rot. Bonds5

About 3-ethenyl-2,2-difluorohexanoic acid

3-ethenyl-2,2-difluorohexanoic acid (PubChem CID 14088478) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 3-ethenyl-2,2-difluorohexanoic acid.

Molecular Properties

Compound Name3-ethenyl-2,2-difluorohexanoic acid
PubChem CID14088478
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name3-ethenyl-2,2-difluorohexanoic acid
SMILESC=CC(CCC)C(F)(F)C(=O)O
InChIInChI=1S/C8H12F2O2/c1-3-5-6(4-2)8(9,10)7(11)12/h4,6H,2-3,5H2,1H3,(H,11,12)
InChIKeyVEJFAFYYKIZORJ-UHFFFAOYSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(+-)-2-n-Propyl-4-pentenoic acid
CID 104896
2-(2-Methylpropyl)pent-4-enoic acid
CID 13010743
2-Butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid
CID 71429348
2-Fluoro-2-propyl-4-pentenoic acid
CID 10351967
2-ethylhex-5-enoic Acid
CID 10630604
2,2-Difluoro-6-heptenoic acid
CID 123639574
3-Ethenyl-2-fluorohexanoic acid
CID 71358357
(1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
CID 134992321
(2S)-2-methylhept-6-enoic Acid
CID 11018977
5-Hexenoic acid, 2-ethyl-, (R)-
CID 11137267
2-Prop-2-enylhexanoic acid
CID 13010742
2-Methylhept-6-enoic acid
CID 13128941

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2,2-difluorohexanoic acid?
The IUPAC name of 3-ethenyl-2,2-difluorohexanoic acid (CID 14088478) is 3-ethenyl-2,2-difluorohexanoic acid.
What is the SMILES notation for 3-ethenyl-2,2-difluorohexanoic acid?
The canonical SMILES for 3-ethenyl-2,2-difluorohexanoic acid is C=CC(CCC)C(F)(F)C(=O)O.
What is the InChIKey of 3-ethenyl-2,2-difluorohexanoic acid?
The InChIKey is VEJFAFYYKIZORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-3-5-6(4-2)8(9,10)7(11)12/h4,6H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 3-ethenyl-2,2-difluorohexanoic acid?
3-ethenyl-2,2-difluorohexanoic acid has a molecular weight of 178.18 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2,2-difluorohexanoic acid is sourced from PubChem (CID 14088478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).