2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane

C22H27F17O2 — CID 14877763

IUPAC2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOCC1CO1
InChIInChI=1S/C22H27F17O2/c23-15(24,10-8-6-4-2-1-3-5-7-9-11-40-12-14-13-41-14)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h14H,1-13H2
InChIKeyPKRLJJDDWAWMBW-UHFFFAOYSA-N
MW646.42 g/mol
LogP9.31
Rot. Bonds20

About 2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane

2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane (PubChem CID 14877763) has the molecular formula C22H27F17O2 and a molecular weight of 646.42 g/mol. Its IUPAC name is 2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane.

Molecular Properties

Compound Name2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane
PubChem CID14877763
Molecular FormulaC22H27F17O2
Molecular Weight646.42 g/mol
Exact Mass646.17
IUPAC Name2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOCC1CO1
InChIInChI=1S/C22H27F17O2/c23-15(24,10-8-6-4-2-1-3-5-7-9-11-40-12-14-13-41-14)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h14H,1-13H2
InChIKeyPKRLJJDDWAWMBW-UHFFFAOYSA-N
XLogP9.31
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.42
LogP ≤ 59.31
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane?
The IUPAC name of 2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane (CID 14877763) is 2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane.
What is the SMILES notation for 2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane?
The canonical SMILES for 2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOCC1CO1.
What is the InChIKey of 2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane?
The InChIKey is PKRLJJDDWAWMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F17O2/c23-15(24,10-8-6-4-2-1-3-5-7-9-11-40-12-14-13-41-14)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h14H,1-13H2.
What are the key properties of 2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane?
2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane has a molecular weight of 646.42 g/mol, XLogP of 9.31, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxymethyl)oxirane is sourced from PubChem (CID 14877763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).