5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one)

C39H35F39O7 — CID 158696936

About 5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one)

5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one) (PubChem CID 158696936) has the molecular formula C39H35F39O7 and a molecular weight of 1356.62 g/mol. Its IUPAC name is 5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one).

Molecular Properties

• Compound Name: 5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one)
• PubChem CID: 158696936
• Molecular Formula: C39H35F39O7
• Molecular Weight: 1356.62 g/mol
• Exact Mass: 1356.18
• IUPAC Name: 5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one)
• SMILES: C=CC(=O)CCO.C=CC(=O)CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=CC(=O)CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/2C13H11F13O2.C8H5F13O.C5H8O2/c2*1-2-7(27)3-5-28-6-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26;9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-2-5(7)3-4-6/h2*2H,1,3-6H2;22H,1-2H2;2,6H,1,3-4H2
• InChIKey: IHBIUCRIAGZJGD-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1356.62
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one)?

The IUPAC name of 5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one) (CID 158696936) is 5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one).

What is the SMILES notation for 5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one)?

The canonical SMILES for 5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)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)C(F)(F)C(F)(F)F.C=CC(=O)CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one)?

The InChIKey is IHBIUCRIAGZJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H11F13O2.C8H5F13O.C5H8O2/c2*1-2-7(27)3-5-28-6-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26;9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-2-5(7)3-4-6/h2*2H,1,3-6H2;22H,1-2H2;2,6H,1,3-4H2.

What are the key properties of 5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one)?

5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one) has a molecular weight of 1356.62 g/mol, XLogP of 14.79, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxypent-1-en-3-one;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol;bis(5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pent-1-en-3-one) is sourced from PubChem (CID 158696936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).