5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one

C11H7F13O2 — CID 158434213

IUPAC5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one
SMILESC=CC(=O)CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F13O2/c1-2-5(25)3-4-26-11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h2H,1,3-4H2
InChIKeyHCAISKVYTMJFPK-UHFFFAOYSA-N
MW418.15 g/mol
LogP4.84
Rot. Bonds9

About 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one

5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one (PubChem CID 158434213) has the molecular formula C11H7F13O2 and a molecular weight of 418.15 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one
PubChem CID158434213
Molecular FormulaC11H7F13O2
Molecular Weight418.15 g/mol
Exact Mass418.02
IUPAC Name5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one
SMILESC=CC(=O)CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F13O2/c1-2-5(25)3-4-26-11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h2H,1,3-4H2
InChIKeyHCAISKVYTMJFPK-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3,3,4,4,5,5,6,6,6-Nonafluorohexoxy)pent-1-en-3-one
CID 157152268
5-(2,2,3,3,4,4,4-Heptafluorobutoxy)pent-1-en-3-one
CID 157414129
5-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctoxy)pent-1-en-3-one
CID 157944922
1-(2,2,2-Trifluoroethoxy)hept-6-en-3-one
CID 103146921
1-(2,2-Difluoroethoxy)hept-6-en-3-one
CID 103147241

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one (CID 158434213) is 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one is C=CC(=O)CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one?
The InChIKey is HCAISKVYTMJFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F13O2/c1-2-5(25)3-4-26-11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h2H,1,3-4H2.
What are the key properties of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one?
5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one has a molecular weight of 418.15 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)pent-1-en-3-one is sourced from PubChem (CID 158434213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).