[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate

C13H21F3O3 — CID 12015072

IUPAC[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate
SMILESCCCCCCC(/C=C/C(F)(F)F)OC(=O)COC
InChIInChI=1S/C13H21F3O3/c1-3-4-5-6-7-11(8-9-13(14,15)16)19-12(17)10-18-2/h8-9,11H,3-7,10H2,1-2H3/b9-8+
InChIKeySGZIUMHIQZWFPS-CMDGGOBGSA-N
MW282.30 g/mol
LogP3.63
Rot. Bonds9

About [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate

[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate (PubChem CID 12015072) has the molecular formula C13H21F3O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate
PubChem CID12015072
Molecular FormulaC13H21F3O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate
SMILESCCCCCCC(/C=C/C(F)(F)F)OC(=O)COC
InChIInChI=1S/C13H21F3O3/c1-3-4-5-6-7-11(8-9-13(14,15)16)19-12(17)10-18-2/h8-9,11H,3-7,10H2,1-2H3/b9-8+
InChIKeySGZIUMHIQZWFPS-CMDGGOBGSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate?
The IUPAC name of [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate (CID 12015072) is [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate.
What is the SMILES notation for [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate?
The canonical SMILES for [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate is CCCCCCC(/C=C/C(F)(F)F)OC(=O)COC.
What is the InChIKey of [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate?
The InChIKey is SGZIUMHIQZWFPS-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H21F3O3/c1-3-4-5-6-7-11(8-9-13(14,15)16)19-12(17)10-18-2/h8-9,11H,3-7,10H2,1-2H3/b9-8+.
What are the key properties of [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate?
[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate has a molecular weight of 282.30 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-methoxyacetate is sourced from PubChem (CID 12015072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).