2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate

C8H7F7O2 — CID 131849643

IUPAC2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate
SMILESC=CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O2/c1-2-3-5(16)17-4-6(9,10)7(11,12)8(13,14)15/h2H,1,3-4H2
InChIKeyTXTPUXJYPUSDTQ-UHFFFAOYSA-N
MW268.13 g/mol
LogP2.94
Rot. Bonds5

About 2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate

2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate (PubChem CID 131849643) has the molecular formula C8H7F7O2 and a molecular weight of 268.13 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate
PubChem CID131849643
Molecular FormulaC8H7F7O2
Molecular Weight268.13 g/mol
Exact Mass268.03
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate
SMILESC=CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O2/c1-2-3-5(16)17-4-6(9,10)7(11,12)8(13,14)15/h2H,1,3-4H2
InChIKeyTXTPUXJYPUSDTQ-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate (CID 131849643) is 2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate is C=CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate?
The InChIKey is TXTPUXJYPUSDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F7O2/c1-2-3-5(16)17-4-6(9,10)7(11,12)8(13,14)15/h2H,1,3-4H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate?
2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate has a molecular weight of 268.13 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl but-3-enoate is sourced from PubChem (CID 131849643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).