1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane

C17H19F17O — CID 141272292

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane
SMILESCCCOCCC(C)CCC(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/C17H19F17O/c1-3-7-35-8-5-9(2)4-6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h9H,3-8H2,1-2H3
InChIKeyOPEKPCAKZVBBBL-UHFFFAOYSA-N
MW562.30 g/mol
LogP8.23
Rot. Bonds14

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane (PubChem CID 141272292) has the molecular formula C17H19F17O and a molecular weight of 562.30 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane
PubChem CID141272292
Molecular FormulaC17H19F17O
Molecular Weight562.30 g/mol
Exact Mass562.12
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane
SMILESCCCOCCC(C)CCC(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/C17H19F17O/c1-3-7-35-8-5-9(2)4-6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h9H,3-8H2,1-2H3
InChIKeyOPEKPCAKZVBBBL-UHFFFAOYSA-N
XLogP8.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.30
LogP ≤ 58.23
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-11-methyl-13-propoxytridecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane (CID 141272292) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane is CCCOCCC(C)CCC(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-11-methyl-13-propoxytridecane?
The InChIKey is OPEKPCAKZVBBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F17O/c1-3-7-35-8-5-9(2)4-6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h9H,3-8H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyl-13-propoxytridecane has a molecular weight of 562.30 g/mol, XLogP of 8.23, 14 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-11-methyl-13-propoxytridecane is sourced from PubChem (CID 141272292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).