1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane

C13H9F17O — CID 173001117

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane
SMILESCC=COC(C)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/C13H9F17O/c1-3-4-31-5(2)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3-5H,1-2H3
InChIKeyBQOZXNLMKAUYGS-UHFFFAOYSA-N
MW504.18 g/mol
LogP6.93
Rot. Bonds9

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane (PubChem CID 173001117) has the molecular formula C13H9F17O and a molecular weight of 504.18 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane
PubChem CID173001117
Molecular FormulaC13H9F17O
Molecular Weight504.18 g/mol
Exact Mass504.04
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane
SMILESCC=COC(C)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/C13H9F17O/c1-3-4-31-5(2)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3-5H,1-2H3
InChIKeyBQOZXNLMKAUYGS-UHFFFAOYSA-N
XLogP6.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.18
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-9-prop-1-enoxydecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane (CID 173001117) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane is CC=COC(C)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 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane?
The InChIKey is BQOZXNLMKAUYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F17O/c1-3-4-31-5(2)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3-5H,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-9-prop-1-enoxydecane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-prop-1-enoxydecane has a molecular weight of 504.18 g/mol, XLogP of 6.93, 9 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-9-prop-1-enoxydecane is sourced from PubChem (CID 173001117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).