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 102600681

IUPAC2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one
SMILESO=C1C=COC(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
InChIInChI=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
InChIKeyLEMXQQNXIDBVMH-UHFFFAOYSA-N
MW572.26 g/mol
LogP7.43
Rot. Bonds11

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

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 102600681) has the molecular formula C17H13F17O2 and a molecular weight of 572.26 g/mol. Its IUPAC name is 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 Name2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one
PubChem CID102600681
Molecular FormulaC17H13F17O2
Molecular Weight572.26 g/mol
Exact Mass572.06
IUPAC Name2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one
SMILESO=C1C=COC(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
InChIInChI=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
InChIKeyLEMXQQNXIDBVMH-UHFFFAOYSA-N
XLogP7.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.26
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 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 102600681) is 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 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 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=COC(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 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-UHFFFAOYSA-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.
What are the key properties of 2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one?
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 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 102600681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).