6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one

C14H9F17O — CID 57059451

IUPAC6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one
SMILESCC(=C=O)CCCC(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/c1-6(5-32)3-2-4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2-4H2,1H3
InChIKeySLVHYIWIQUIWOM-UHFFFAOYSA-N
MW516.19 g/mol
LogP6.94
Rot. Bonds10

About 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one

6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one (PubChem CID 57059451) has the molecular formula C14H9F17O and a molecular weight of 516.19 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one
PubChem CID57059451
Molecular FormulaC14H9F17O
Molecular Weight516.19 g/mol
Exact Mass516.04
IUPAC Name6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one
SMILESCC(=C=O)CCCC(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/c1-6(5-32)3-2-4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2-4H2,1H3
InChIKeySLVHYIWIQUIWOM-UHFFFAOYSA-N
XLogP6.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.19
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
1,1,1,2,2,3,3,4,4-nonafluorooctane
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one?
The IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one (CID 57059451) is 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one.
What is the SMILES notation for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one?
The canonical SMILES for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one is CC(=C=O)CCCC(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 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one?
The InChIKey is SLVHYIWIQUIWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F17O/c1-6(5-32)3-2-4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2-4H2,1H3.
What are the key properties of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one?
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one has a molecular weight of 516.19 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-methyltridec-1-en-1-one is sourced from PubChem (CID 57059451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).