7-oxononyl 2,2,2-trifluoroacetate

C11H17F3O3 — CID 154646256

IUPAC7-oxononyl 2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C11H17F3O3/c1-2-9(15)7-5-3-4-6-8-17-10(16)11(12,13)14/h2-8H2,1H3
InChIKeyQIBBXPFWWBXJOC-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.02
Rot. Bonds8

About 7-oxononyl 2,2,2-trifluoroacetate

7-oxononyl 2,2,2-trifluoroacetate (PubChem CID 154646256) has the molecular formula C11H17F3O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 7-oxononyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name7-oxononyl 2,2,2-trifluoroacetate
PubChem CID154646256
Molecular FormulaC11H17F3O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name7-oxononyl 2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C11H17F3O3/c1-2-9(15)7-5-3-4-6-8-17-10(16)11(12,13)14/h2-8H2,1H3
InChIKeyQIBBXPFWWBXJOC-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.02
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 7-oxononyl 2,2,2-trifluoroacetate?
The IUPAC name of 7-oxononyl 2,2,2-trifluoroacetate (CID 154646256) is 7-oxononyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 7-oxononyl 2,2,2-trifluoroacetate?
The canonical SMILES for 7-oxononyl 2,2,2-trifluoroacetate is CCC(=O)CCCCCCOC(=O)C(F)(F)F.
What is the InChIKey of 7-oxononyl 2,2,2-trifluoroacetate?
The InChIKey is QIBBXPFWWBXJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3/c1-2-9(15)7-5-3-4-6-8-17-10(16)11(12,13)14/h2-8H2,1H3.
What are the key properties of 7-oxononyl 2,2,2-trifluoroacetate?
7-oxononyl 2,2,2-trifluoroacetate has a molecular weight of 254.25 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxononyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 154646256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).