2,2-difluoro-2-hex-5-enoxyacetic acid

C8H12F2O3 — CID 138693474

IUPAC2,2-difluoro-2-hex-5-enoxyacetic acid
SMILESC=CCCCCOC(F)(F)C(=O)O
InChIInChI=1S/C8H12F2O3/c1-2-3-4-5-6-13-8(9,10)7(11)12/h2H,1,3-6H2,(H,11,12)
InChIKeyQJLLYXDDFSVCGW-UHFFFAOYSA-N
MW194.18 g/mol
LogP2.04
Rot. Bonds7

About 2,2-difluoro-2-hex-5-enoxyacetic acid

2,2-difluoro-2-hex-5-enoxyacetic acid (PubChem CID 138693474) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is 2,2-difluoro-2-hex-5-enoxyacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-hex-5-enoxyacetic acid
PubChem CID138693474
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name2,2-difluoro-2-hex-5-enoxyacetic acid
SMILESC=CCCCCOC(F)(F)C(=O)O
InChIInChI=1S/C8H12F2O3/c1-2-3-4-5-6-13-8(9,10)7(11)12/h2H,1,3-6H2,(H,11,12)
InChIKeyQJLLYXDDFSVCGW-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-hex-5-enoxyacetic acid?
The IUPAC name of 2,2-difluoro-2-hex-5-enoxyacetic acid (CID 138693474) is 2,2-difluoro-2-hex-5-enoxyacetic acid.
What is the SMILES notation for 2,2-difluoro-2-hex-5-enoxyacetic acid?
The canonical SMILES for 2,2-difluoro-2-hex-5-enoxyacetic acid is C=CCCCCOC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-2-hex-5-enoxyacetic acid?
The InChIKey is QJLLYXDDFSVCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-2-3-4-5-6-13-8(9,10)7(11)12/h2H,1,3-6H2,(H,11,12).
What are the key properties of 2,2-difluoro-2-hex-5-enoxyacetic acid?
2,2-difluoro-2-hex-5-enoxyacetic acid has a molecular weight of 194.18 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-hex-5-enoxyacetic acid is sourced from PubChem (CID 138693474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).