3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid

C8H7F7O4 — CID 91691570

IUPAC3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid
SMILESCC(CC(=O)O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O4/c1-3(2-4(16)17)19-5(18)6(9,10)7(11,12)8(13,14)15/h3H,2H2,1H3,(H,16,17)
InChIKeyBTCLXOUNCZJBIF-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.23
Rot. Bonds5

About 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid

3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid (PubChem CID 91691570) has the molecular formula C8H7F7O4 and a molecular weight of 300.13 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid
PubChem CID91691570
Molecular FormulaC8H7F7O4
Molecular Weight300.13 g/mol
Exact Mass300.02
IUPAC Name3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid
SMILESCC(CC(=O)O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O4/c1-3(2-4(16)17)19-5(18)6(9,10)7(11,12)8(13,14)15/h3H,2H2,1H3,(H,16,17)
InChIKeyBTCLXOUNCZJBIF-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid?
The IUPAC name of 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid (CID 91691570) is 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid.
What is the SMILES notation for 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid?
The canonical SMILES for 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid is CC(CC(=O)O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid?
The InChIKey is BTCLXOUNCZJBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F7O4/c1-3(2-4(16)17)19-5(18)6(9,10)7(11,12)8(13,14)15/h3H,2H2,1H3,(H,16,17).
What are the key properties of 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid?
3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid has a molecular weight of 300.13 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)butanoic acid is sourced from PubChem (CID 91691570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).