4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal

C15H13F17O2 — CID 90745233

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal
SMILESCCCOCC(CC=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F17O2/c1-2-5-34-6-7(3-4-33)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4,7H,2-3,5-6H2,1H3
InChIKeyXOGSWFQMCNVSNX-UHFFFAOYSA-N
MW548.23 g/mol
LogP6.63
Rot. Bonds13

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal (PubChem CID 90745233) has the molecular formula C15H13F17O2 and a molecular weight of 548.23 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal
PubChem CID90745233
Molecular FormulaC15H13F17O2
Molecular Weight548.23 g/mol
Exact Mass548.06
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal
SMILESCCCOCC(CC=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F17O2/c1-2-5-34-6-7(3-4-33)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4,7H,2-3,5-6H2,1H3
InChIKeyXOGSWFQMCNVSNX-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.23
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal (CID 90745233) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal is CCCOCC(CC=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal?
The InChIKey is XOGSWFQMCNVSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F17O2/c1-2-5-34-6-7(3-4-33)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal has a molecular weight of 548.23 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(propoxymethyl)undecanal is sourced from PubChem (CID 90745233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).