7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione

C11H13F7O2 — CID 12756975

IUPAC7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione
SMILESCCC(CC)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F7O2/c1-3-6(4-2)7(19)5-8(20)9(12,13)10(14,15)11(16,17)18/h6H,3-5H2,1-2H3
InChIKeyNOSIICKOBIURRM-UHFFFAOYSA-N
MW310.21 g/mol
LogP3.78
Rot. Bonds7

About 7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione

7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione (PubChem CID 12756975) has the molecular formula C11H13F7O2 and a molecular weight of 310.21 g/mol. Its IUPAC name is 7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione.

Molecular Properties

Compound Name7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione
PubChem CID12756975
Molecular FormulaC11H13F7O2
Molecular Weight310.21 g/mol
Exact Mass310.08
IUPAC Name7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione
SMILESCCC(CC)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F7O2/c1-3-6(4-2)7(19)5-8(20)9(12,13)10(14,15)11(16,17)18/h6H,3-5H2,1-2H3
InChIKeyNOSIICKOBIURRM-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione?
The IUPAC name of 7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione (CID 12756975) is 7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione.
What is the SMILES notation for 7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione?
The canonical SMILES for 7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione is CCC(CC)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione?
The InChIKey is NOSIICKOBIURRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F7O2/c1-3-6(4-2)7(19)5-8(20)9(12,13)10(14,15)11(16,17)18/h6H,3-5H2,1-2H3.
What are the key properties of 7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione?
7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione has a molecular weight of 310.21 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,1,1,2,2,3,3-heptafluorononane-4,6-dione is sourced from PubChem (CID 12756975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).