1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane

C18H21F17O — CID 18787827

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane
SMILESCCCCCCCCOCCC(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/C18H21F17O/c1-2-3-4-5-6-7-9-36-10-8-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-10H2,1H3
InChIKeyHKKYYGROONRNOR-UHFFFAOYSA-N
MW576.33 g/mol
LogP8.76
Rot. Bonds16

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane (PubChem CID 18787827) has the molecular formula C18H21F17O and a molecular weight of 576.33 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane
PubChem CID18787827
Molecular FormulaC18H21F17O
Molecular Weight576.33 g/mol
Exact Mass576.13
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane
SMILESCCCCCCCCOCCC(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/C18H21F17O/c1-2-3-4-5-6-7-9-36-10-8-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-10H2,1H3
InChIKeyHKKYYGROONRNOR-UHFFFAOYSA-N
XLogP8.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.33
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane (CID 18787827) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane is CCCCCCCCOCCC(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 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane?
The InChIKey is HKKYYGROONRNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F17O/c1-2-3-4-5-6-7-9-36-10-8-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-10H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane has a molecular weight of 576.33 g/mol, XLogP of 8.76, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-octoxydecane is sourced from PubChem (CID 18787827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).