2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid

C12H14F8O2 — CID 71429348

IUPAC2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid
SMILESCCCCC(CC=C(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F8O2/c1-2-3-4-7(9(21)22)5-6-8(13)10(14,15)11(16,17)12(18,19)20/h6-7H,2-5H2,1H3,(H,21,22)
InChIKeyGTNZGZBDWNABEG-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.95
Rot. Bonds8

About 2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid

2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid (PubChem CID 71429348) has the molecular formula C12H14F8O2 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid.

Molecular Properties

Compound Name2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid
PubChem CID71429348
Molecular FormulaC12H14F8O2
Molecular Weight342.23 g/mol
Exact Mass342.09
IUPAC Name2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid
SMILESCCCCC(CC=C(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F8O2/c1-2-3-4-7(9(21)22)5-6-8(13)10(14,15)11(16,17)12(18,19)20/h6-7H,2-5H2,1H3,(H,21,22)
InChIKeyGTNZGZBDWNABEG-UHFFFAOYSA-N
XLogP4.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid?
The IUPAC name of 2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid (CID 71429348) is 2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid.
What is the SMILES notation for 2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid?
The canonical SMILES for 2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid is CCCCC(CC=C(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid?
The InChIKey is GTNZGZBDWNABEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F8O2/c1-2-3-4-7(9(21)22)5-6-8(13)10(14,15)11(16,17)12(18,19)20/h6-7H,2-5H2,1H3,(H,21,22).
What are the key properties of 2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid?
2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid has a molecular weight of 342.23 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid is sourced from PubChem (CID 71429348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).