2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid

C8H8F6O3 — CID 23024633

IUPAC2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid
SMILESC=CCC(OCC(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O3/c1-2-3-6(7(9,10)11,8(12,13)14)17-4-5(15)16/h2H,1,3-4H2,(H,15,16)
InChIKeyPQQRYDWQNBNSGW-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.53
Rot. Bonds5

About 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid

2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid (PubChem CID 23024633) has the molecular formula C8H8F6O3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid
PubChem CID23024633
Molecular FormulaC8H8F6O3
Molecular Weight266.14 g/mol
Exact Mass266.04
IUPAC Name2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid
SMILESC=CCC(OCC(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O3/c1-2-3-6(7(9,10)11,8(12,13)14)17-4-5(15)16/h2H,1,3-4H2,(H,15,16)
InChIKeyPQQRYDWQNBNSGW-UHFFFAOYSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid?
The IUPAC name of 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid (CID 23024633) is 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid?
The canonical SMILES for 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid is C=CCC(OCC(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid?
The InChIKey is PQQRYDWQNBNSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O3/c1-2-3-6(7(9,10)11,8(12,13)14)17-4-5(15)16/h2H,1,3-4H2,(H,15,16).
What are the key properties of 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid?
2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid has a molecular weight of 266.14 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetic acid is sourced from PubChem (CID 23024633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).