oct-1-en-3-yl 2,2,2-trifluoroacetate

C10H15F3O2 — CID 14535359

IUPACoct-1-en-3-yl 2,2,2-trifluoroacetate
SMILESC=CC(CCCCC)OC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-3-5-6-7-8(4-2)15-9(14)10(11,12)13/h4,8H,2-3,5-7H2,1H3
InChIKeyWAFGKSJTIVSIER-UHFFFAOYSA-N
MW224.22 g/mol
LogP3.23
Rot. Bonds6

About oct-1-en-3-yl 2,2,2-trifluoroacetate

oct-1-en-3-yl 2,2,2-trifluoroacetate (PubChem CID 14535359) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is oct-1-en-3-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameoct-1-en-3-yl 2,2,2-trifluoroacetate
PubChem CID14535359
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Nameoct-1-en-3-yl 2,2,2-trifluoroacetate
SMILESC=CC(CCCCC)OC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-3-5-6-7-8(4-2)15-9(14)10(11,12)13/h4,8H,2-3,5-7H2,1H3
InChIKeyWAFGKSJTIVSIER-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 oct-1-en-3-yl 2,2,2-trifluoroacetate?
The IUPAC name of oct-1-en-3-yl 2,2,2-trifluoroacetate (CID 14535359) is oct-1-en-3-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for oct-1-en-3-yl 2,2,2-trifluoroacetate?
The canonical SMILES for oct-1-en-3-yl 2,2,2-trifluoroacetate is C=CC(CCCCC)OC(=O)C(F)(F)F.
What is the InChIKey of oct-1-en-3-yl 2,2,2-trifluoroacetate?
The InChIKey is WAFGKSJTIVSIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-3-5-6-7-8(4-2)15-9(14)10(11,12)13/h4,8H,2-3,5-7H2,1H3.
What are the key properties of oct-1-en-3-yl 2,2,2-trifluoroacetate?
oct-1-en-3-yl 2,2,2-trifluoroacetate has a molecular weight of 224.22 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-3-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 14535359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).