2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate

C10H15F3O3 — CID 59267059

IUPAC2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate
SMILESC=C(OCC(=O)OCC(F)(F)F)C(C)CC
InChIInChI=1S/C10H15F3O3/c1-4-7(2)8(3)15-5-9(14)16-6-10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyJQKBOOWQTBARPY-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.67
Rot. Bonds6

About 2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate

2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate (PubChem CID 59267059) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate
PubChem CID59267059
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Name2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate
SMILESC=C(OCC(=O)OCC(F)(F)F)C(C)CC
InChIInChI=1S/C10H15F3O3/c1-4-7(2)8(3)15-5-9(14)16-6-10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyJQKBOOWQTBARPY-UHFFFAOYSA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate (CID 59267059) is 2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate is C=C(OCC(=O)OCC(F)(F)F)C(C)CC.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate?
The InChIKey is JQKBOOWQTBARPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-4-7(2)8(3)15-5-9(14)16-6-10(11,12)13/h7H,3-6H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate?
2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate has a molecular weight of 240.22 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate is sourced from PubChem (CID 59267059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).