7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one

C14H9F17O — CID 102001690

IUPAC7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one
SMILESC=CCC(=O)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/C14H9F17O/c1-2-3-6(32)4-5-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2H,1,3-5H2
InChIKeyUJURRKBOCSHILG-UHFFFAOYSA-N
MW516.19 g/mol
LogP6.92
Rot. Bonds11

About 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one

7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one (PubChem CID 102001690) has the molecular formula C14H9F17O and a molecular weight of 516.19 g/mol. Its IUPAC name is 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one.

Molecular Properties

Compound Name7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one
PubChem CID102001690
Molecular FormulaC14H9F17O
Molecular Weight516.19 g/mol
Exact Mass516.04
IUPAC Name7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one
SMILESC=CCC(=O)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/C14H9F17O/c1-2-3-6(32)4-5-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2H,1,3-5H2
InChIKeyUJURRKBOCSHILG-UHFFFAOYSA-N
XLogP6.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.19
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one?
The IUPAC name of 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one (CID 102001690) is 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one.
What is the SMILES notation for 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one?
The canonical SMILES for 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one is C=CCC(=O)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 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one?
The InChIKey is UJURRKBOCSHILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F17O/c1-2-3-6(32)4-5-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2H,1,3-5H2.
What are the key properties of 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one?
7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one has a molecular weight of 516.19 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradec-1-en-4-one is sourced from PubChem (CID 102001690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).