ethyl 2-(trifluoromethyl)decanoate

C13H23F3O2 — CID 50917253

IUPACethyl 2-(trifluoromethyl)decanoate
SMILESCCCCCCCCC(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H23F3O2/c1-3-5-6-7-8-9-10-11(13(14,15)16)12(17)18-4-2/h11H,3-10H2,1-2H3
InChIKeyMBJBWMOUHILSMH-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.48
Rot. Bonds9

About ethyl 2-(trifluoromethyl)decanoate

ethyl 2-(trifluoromethyl)decanoate (PubChem CID 50917253) has the molecular formula C13H23F3O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)decanoate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)decanoate
PubChem CID50917253
Molecular FormulaC13H23F3O2
Molecular Weight268.32 g/mol
Exact Mass268.17
IUPAC Nameethyl 2-(trifluoromethyl)decanoate
SMILESCCCCCCCCC(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H23F3O2/c1-3-5-6-7-8-9-10-11(13(14,15)16)12(17)18-4-2/h11H,3-10H2,1-2H3
InChIKeyMBJBWMOUHILSMH-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl 2-(trifluoromethyl)decanoate?
The IUPAC name of ethyl 2-(trifluoromethyl)decanoate (CID 50917253) is ethyl 2-(trifluoromethyl)decanoate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)decanoate?
The canonical SMILES for ethyl 2-(trifluoromethyl)decanoate is CCCCCCCCC(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(trifluoromethyl)decanoate?
The InChIKey is MBJBWMOUHILSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2/c1-3-5-6-7-8-9-10-11(13(14,15)16)12(17)18-4-2/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 2-(trifluoromethyl)decanoate?
ethyl 2-(trifluoromethyl)decanoate has a molecular weight of 268.32 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)decanoate is sourced from PubChem (CID 50917253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).