5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one

C9H9F7O2 — CID 157414129

IUPAC5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one
SMILESC=CC(=O)CCOCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O2/c1-2-6(17)3-4-18-5-7(10,11)8(12,13)9(14,15)16/h2H,1,3-5H2
InChIKeyBOQGPCJETLHNPI-UHFFFAOYSA-N
MW282.15 g/mol
LogP2.98
Rot. Bonds7

About 5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one

5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one (PubChem CID 157414129) has the molecular formula C9H9F7O2 and a molecular weight of 282.15 g/mol. Its IUPAC name is 5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one.

Molecular Properties

Compound Name5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one
PubChem CID157414129
Molecular FormulaC9H9F7O2
Molecular Weight282.15 g/mol
Exact Mass282.05
IUPAC Name5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one
SMILESC=CC(=O)CCOCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O2/c1-2-6(17)3-4-18-5-7(10,11)8(12,13)9(14,15)16/h2H,1,3-5H2
InChIKeyBOQGPCJETLHNPI-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one?
The IUPAC name of 5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one (CID 157414129) is 5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one.
What is the SMILES notation for 5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one?
The canonical SMILES for 5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one is C=CC(=O)CCOCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one?
The InChIKey is BOQGPCJETLHNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O2/c1-2-6(17)3-4-18-5-7(10,11)8(12,13)9(14,15)16/h2H,1,3-5H2.
What are the key properties of 5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one?
5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one has a molecular weight of 282.15 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3,4,4,4-heptafluorobutoxy)pent-1-en-3-one is sourced from PubChem (CID 157414129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).