but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate

C8H7F7O2 — CID 91692386

IUPACbut-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O2/c1-2-3-4-17-5(16)6(9,10)7(11,12)8(13,14)15/h2H,1,3-4H2
InChIKeyZJZGWTZMUUCZDJ-UHFFFAOYSA-N
MW268.13 g/mol
LogP2.94
Rot. Bonds5

About but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate

but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91692386) has the molecular formula C8H7F7O2 and a molecular weight of 268.13 g/mol. Its IUPAC name is but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namebut-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91692386
Molecular FormulaC8H7F7O2
Molecular Weight268.13 g/mol
Exact Mass268.03
IUPAC Namebut-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O2/c1-2-3-4-17-5(16)6(9,10)7(11,12)8(13,14)15/h2H,1,3-4H2
InChIKeyZJZGWTZMUUCZDJ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91692386) is but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate is C=CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is ZJZGWTZMUUCZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F7O2/c1-2-3-4-17-5(16)6(9,10)7(11,12)8(13,14)15/h2H,1,3-4H2.
What are the key properties of but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate 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 but-3-enyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91692386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).