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

C11H11F9O2 — CID 157152268

IUPAC5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one
SMILESC=CC(=O)CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9O2/c1-2-7(21)3-5-22-6-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h2H,1,3-6H2
InChIKeyALJWIXOHMPBWDQ-UHFFFAOYSA-N
MW346.19 g/mol
LogP4.01
Rot. Bonds9

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

5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one (PubChem CID 157152268) has the molecular formula C11H11F9O2 and a molecular weight of 346.19 g/mol. Its IUPAC name is 5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one.

Molecular Properties

Compound Name5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one
PubChem CID157152268
Molecular FormulaC11H11F9O2
Molecular Weight346.19 g/mol
Exact Mass346.06
IUPAC Name5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one
SMILESC=CC(=O)CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9O2/c1-2-7(21)3-5-22-6-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h2H,1,3-6H2
InChIKeyALJWIXOHMPBWDQ-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 54.01
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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Related Compounds

5-[2-(1,1,2,2,2-Pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one
CID 118482995
5-Hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol;5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one
CID 157399059
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
5-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexoxy)pent-1-en-3-one
CID 158434213
1-(2,2,2-Trifluoroethoxy)hex-5-en-3-one
CID 103146887
1-(2,2,2-Trifluoroethoxy)hept-6-en-3-one
CID 103146921
5-(2,2,2-Trifluoroethoxy)pent-1-en-3-one
CID 103146948
1-(2,2-Difluoroethoxy)hex-5-en-3-one
CID 103147195
1-(2,2-Difluoroethoxy)hept-6-en-3-one
CID 103147241
5-(2,2-Difluoroethoxy)pent-1-en-3-one
CID 103147273

Frequently Asked Questions

What is the IUPAC name of 5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one?
The IUPAC name of 5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one (CID 157152268) is 5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one.
What is the SMILES notation for 5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one?
The canonical SMILES for 5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one is C=CC(=O)CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one?
The InChIKey is ALJWIXOHMPBWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F9O2/c1-2-7(21)3-5-22-6-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h2H,1,3-6H2.
What are the key properties of 5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one?
5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one has a molecular weight of 346.19 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)pent-1-en-3-one is sourced from PubChem (CID 157152268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).