ethyl 2-acetyl-13,13,13-trifluorotridecanoate

C17H29F3O3 — CID 87566456

IUPACethyl 2-acetyl-13,13,13-trifluorotridecanoate
SMILESCCOC(=O)C(CCCCCCCCCCC(F)(F)F)C(C)=O
InChIInChI=1S/C17H29F3O3/c1-3-23-16(22)15(14(2)21)12-10-8-6-4-5-7-9-11-13-17(18,19)20/h15H,3-13H2,1-2H3
InChIKeyPOAIVFGFGBDMIS-UHFFFAOYSA-N
MW338.41 g/mol
LogP5.22
Rot. Bonds13

About ethyl 2-acetyl-13,13,13-trifluorotridecanoate

ethyl 2-acetyl-13,13,13-trifluorotridecanoate (PubChem CID 87566456) has the molecular formula C17H29F3O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 2-acetyl-13,13,13-trifluorotridecanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-13,13,13-trifluorotridecanoate
PubChem CID87566456
Molecular FormulaC17H29F3O3
Molecular Weight338.41 g/mol
Exact Mass338.21
IUPAC Nameethyl 2-acetyl-13,13,13-trifluorotridecanoate
SMILESCCOC(=O)C(CCCCCCCCCCC(F)(F)F)C(C)=O
InChIInChI=1S/C17H29F3O3/c1-3-23-16(22)15(14(2)21)12-10-8-6-4-5-7-9-11-13-17(18,19)20/h15H,3-13H2,1-2H3
InChIKeyPOAIVFGFGBDMIS-UHFFFAOYSA-N
XLogP5.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 55.22
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-13,13,13-trifluorotridecanoate?
The IUPAC name of ethyl 2-acetyl-13,13,13-trifluorotridecanoate (CID 87566456) is ethyl 2-acetyl-13,13,13-trifluorotridecanoate.
What is the SMILES notation for ethyl 2-acetyl-13,13,13-trifluorotridecanoate?
The canonical SMILES for ethyl 2-acetyl-13,13,13-trifluorotridecanoate is CCOC(=O)C(CCCCCCCCCCC(F)(F)F)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-13,13,13-trifluorotridecanoate?
The InChIKey is POAIVFGFGBDMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3O3/c1-3-23-16(22)15(14(2)21)12-10-8-6-4-5-7-9-11-13-17(18,19)20/h15H,3-13H2,1-2H3.
What are the key properties of ethyl 2-acetyl-13,13,13-trifluorotridecanoate?
ethyl 2-acetyl-13,13,13-trifluorotridecanoate has a molecular weight of 338.41 g/mol, XLogP of 5.22, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-13,13,13-trifluorotridecanoate is sourced from PubChem (CID 87566456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).