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

C22H24F18O5 — CID 157399059

IUPAC5-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
SMILESC=CC(=O)CCO.C=CC(=O)CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9O2.C6H5F9O.C5H8O2/c1-2-7(21)3-5-22-6-4-8(12,13)9(14,15)10(16,17)11(18,19)20;7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15;1-2-5(7)3-4-6/h2H,1,3-6H2;16H,1-2H2;2,6H,1,3-4H2
InChIKeyBMXRWVGCBOCODI-UHFFFAOYSA-N
MW710.39 g/mol
LogP6.97
Rot. Bonds16

About 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

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 (PubChem CID 157399059) has the molecular formula C22H24F18O5 and a molecular weight of 710.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID157399059
Molecular FormulaC22H24F18O5
Molecular Weight710.39 g/mol
Exact Mass710.13
IUPAC Name5-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
SMILESC=CC(=O)CCO.C=CC(=O)CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9O2.C6H5F9O.C5H8O2/c1-2-7(21)3-5-22-6-4-8(12,13)9(14,15)10(16,17)11(18,19)20;7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15;1-2-5(7)3-4-6/h2H,1,3-6H2;16H,1-2H2;2,6H,1,3-4H2
InChIKeyBMXRWVGCBOCODI-UHFFFAOYSA-N
XLogP6.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.39
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)CCO.C=CC(=O)CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BMXRWVGCBOCODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F9O2.C6H5F9O.C5H8O2/c1-2-7(21)3-5-22-6-4-8(12,13)9(14,15)10(16,17)11(18,19)20;7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15;1-2-5(7)3-4-6/h2H,1,3-6H2;16H,1-2H2;2,6H,1,3-4H2.
What are the key properties of 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?
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 has a molecular weight of 710.39 g/mol, XLogP of 6.97, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157399059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).