1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane

C11H9F13O — CID 54335571

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane
SMILESC=CC(CC)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F13O/c1-3-5(4-2)25-11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h3,5H,1,4H2,2H3
InChIKeyTVFVHPGJZAUFCG-UHFFFAOYSA-N
MW404.17 g/mol
LogP5.66
Rot. Bonds8

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane (PubChem CID 54335571) has the molecular formula C11H9F13O and a molecular weight of 404.17 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane
PubChem CID54335571
Molecular FormulaC11H9F13O
Molecular Weight404.17 g/mol
Exact Mass404.04
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane
SMILESC=CC(CC)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F13O/c1-3-5(4-2)25-11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h3,5H,1,4H2,2H3
InChIKeyTVFVHPGJZAUFCG-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 55.66
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 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane (CID 54335571) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane is C=CC(CC)OC(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-tridecafluoro-6-pent-1-en-3-yloxyhexane?
The InChIKey is TVFVHPGJZAUFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F13O/c1-3-5(4-2)25-11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h3,5H,1,4H2,2H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-pent-1-en-3-yloxyhexane has a molecular weight of 404.17 g/mol, XLogP of 5.66, 8 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-tridecafluoro-6-pent-1-en-3-yloxyhexane is sourced from PubChem (CID 54335571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).