4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate

C13H11F13O3 — CID 21278208

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F13O3/c1-6(27)5-7(28)29-4-2-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-5H2,1H3
InChIKeyFYTRDPUIGFJMJA-UHFFFAOYSA-N
MW462.20 g/mol
LogP5.03
Rot. Bonds10

About 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate (PubChem CID 21278208) has the molecular formula C13H11F13O3 and a molecular weight of 462.20 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate
PubChem CID21278208
Molecular FormulaC13H11F13O3
Molecular Weight462.20 g/mol
Exact Mass462.05
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F13O3/c1-6(27)5-7(28)29-4-2-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-5H2,1H3
InChIKeyFYTRDPUIGFJMJA-UHFFFAOYSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.20
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl carbonate
CID 158963713
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate
CID 11983698
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
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium
CID 20768663
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate
CID 20678086
[2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate
CID 89163982
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)acetamide
CID 140506474
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 170852384
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate (CID 21278208) is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate is CC(=O)CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate?
The InChIKey is FYTRDPUIGFJMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F13O3/c1-6(27)5-7(28)29-4-2-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-5H2,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate?
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate has a molecular weight of 462.20 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate is sourced from PubChem (CID 21278208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).