ethyl 2-acetyl-8,8,8-trifluorooctanoate

C12H19F3O3 — CID 18994197

IUPACethyl 2-acetyl-8,8,8-trifluorooctanoate
SMILESCCOC(=O)C(CCCCCC(F)(F)F)C(C)=O
InChIInChI=1S/C12H19F3O3/c1-3-18-11(17)10(9(2)16)7-5-4-6-8-12(13,14)15/h10H,3-8H2,1-2H3
InChIKeyZQQHCYZFXSHHPT-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.27
Rot. Bonds8

About ethyl 2-acetyl-8,8,8-trifluorooctanoate

ethyl 2-acetyl-8,8,8-trifluorooctanoate (PubChem CID 18994197) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 2-acetyl-8,8,8-trifluorooctanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-8,8,8-trifluorooctanoate
PubChem CID18994197
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Nameethyl 2-acetyl-8,8,8-trifluorooctanoate
SMILESCCOC(=O)C(CCCCCC(F)(F)F)C(C)=O
InChIInChI=1S/C12H19F3O3/c1-3-18-11(17)10(9(2)16)7-5-4-6-8-12(13,14)15/h10H,3-8H2,1-2H3
InChIKeyZQQHCYZFXSHHPT-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.27
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-8,8,8-trifluorooctanoate?
The IUPAC name of ethyl 2-acetyl-8,8,8-trifluorooctanoate (CID 18994197) is ethyl 2-acetyl-8,8,8-trifluorooctanoate.
What is the SMILES notation for ethyl 2-acetyl-8,8,8-trifluorooctanoate?
The canonical SMILES for ethyl 2-acetyl-8,8,8-trifluorooctanoate is CCOC(=O)C(CCCCCC(F)(F)F)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-8,8,8-trifluorooctanoate?
The InChIKey is ZQQHCYZFXSHHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3/c1-3-18-11(17)10(9(2)16)7-5-4-6-8-12(13,14)15/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-acetyl-8,8,8-trifluorooctanoate?
ethyl 2-acetyl-8,8,8-trifluorooctanoate has a molecular weight of 268.27 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-8,8,8-trifluorooctanoate is sourced from PubChem (CID 18994197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).