9-oxoundecyl 2,2,2-trifluoroacetate

C13H21F3O3 — CID 155702251

IUPAC9-oxoundecyl 2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C13H21F3O3/c1-2-11(17)9-7-5-3-4-6-8-10-19-12(18)13(14,15)16/h2-10H2,1H3
InChIKeyHEZLKYBCIGVTSX-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.80
Rot. Bonds10

About 9-oxoundecyl 2,2,2-trifluoroacetate

9-oxoundecyl 2,2,2-trifluoroacetate (PubChem CID 155702251) has the molecular formula C13H21F3O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 9-oxoundecyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name9-oxoundecyl 2,2,2-trifluoroacetate
PubChem CID155702251
Molecular FormulaC13H21F3O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name9-oxoundecyl 2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C13H21F3O3/c1-2-11(17)9-7-5-3-4-6-8-10-19-12(18)13(14,15)16/h2-10H2,1H3
InChIKeyHEZLKYBCIGVTSX-UHFFFAOYSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-oxoundecyl 2,2,2-trifluoroacetate?
The IUPAC name of 9-oxoundecyl 2,2,2-trifluoroacetate (CID 155702251) is 9-oxoundecyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 9-oxoundecyl 2,2,2-trifluoroacetate?
The canonical SMILES for 9-oxoundecyl 2,2,2-trifluoroacetate is CCC(=O)CCCCCCCCOC(=O)C(F)(F)F.
What is the InChIKey of 9-oxoundecyl 2,2,2-trifluoroacetate?
The InChIKey is HEZLKYBCIGVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O3/c1-2-11(17)9-7-5-3-4-6-8-10-19-12(18)13(14,15)16/h2-10H2,1H3.
What are the key properties of 9-oxoundecyl 2,2,2-trifluoroacetate?
9-oxoundecyl 2,2,2-trifluoroacetate has a molecular weight of 282.30 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxoundecyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 155702251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).