(2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate

C12H19F3O3 — CID 101041639

IUPAC(2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate
SMILESC=CC(CCCCC)OC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C12H19F3O3/c1-4-6-7-8-10(5-2)18-11(12(13,14)15)17-9(3)16/h5,10-11H,2,4,6-8H2,1,3H3
InChIKeyYNCOFUCLDOVBJV-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.59
Rot. Bonds8

About (2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate

(2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate (PubChem CID 101041639) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate
PubChem CID101041639
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Name(2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate
SMILESC=CC(CCCCC)OC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C12H19F3O3/c1-4-6-7-8-10(5-2)18-11(12(13,14)15)17-9(3)16/h5,10-11H,2,4,6-8H2,1,3H3
InChIKeyYNCOFUCLDOVBJV-UHFFFAOYSA-N
XLogP3.59
TPSA35.53 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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate?
The IUPAC name of (2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate (CID 101041639) is (2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate.
What is the SMILES notation for (2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate?
The canonical SMILES for (2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate is C=CC(CCCCC)OC(OC(C)=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate?
The InChIKey is YNCOFUCLDOVBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3/c1-4-6-7-8-10(5-2)18-11(12(13,14)15)17-9(3)16/h5,10-11H,2,4,6-8H2,1,3H3.
What are the key properties of (2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate?
(2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate has a molecular weight of 268.27 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-oct-1-en-3-yloxyethyl) acetate is sourced from PubChem (CID 101041639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).