(2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one

C17H13F17O2 — CID 101060064

About (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one

(2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one (PubChem CID 101060064) has the molecular formula C17H13F17O2 and a molecular weight of 572.26 g/mol. Its IUPAC name is (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one.

Molecular Properties

• Compound Name: (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one
• PubChem CID: 101060064
• Molecular Formula: C17H13F17O2
• Molecular Weight: 572.26 g/mol
• Exact Mass: 572.06
• IUPAC Name: (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one
• SMILES: O=C1C=CO[C@@H](CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
• InChI: InChI=1S/C17H13F17O2/c18-10(19,5-2-1-3-9-7-8(35)4-6-36-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h4,6,9H,1-3,5,7H2/t9-/m0/s1
• InChIKey: LEMXQQNXIDBVMH-VIFPVBQESA-N
• XLogP: 7.43
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.26
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one?

The IUPAC name of (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one (CID 101060064) is (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one.

What is the SMILES notation for (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one?

The canonical SMILES for (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one is O=C1C=CO[C@@H](CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.

What is the InChIKey of (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one?

The InChIKey is LEMXQQNXIDBVMH-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13F17O2/c18-10(19,5-2-1-3-9-7-8(35)4-6-36-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h4,6,9H,1-3,5,7H2/t9-/m0/s1.

What are the key properties of (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one?

(2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one has a molecular weight of 572.26 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 101060064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).