2,2,2-trifluoroethyl tridec-12-enoate

C15H25F3O2 — CID 86660266

IUPAC2,2,2-trifluoroethyl tridec-12-enoate
SMILESC=CCCCCCCCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C15H25F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(19)20-13-15(16,17)18/h2H,1,3-13H2
InChIKeyWMVKHNZBUKLPLQ-UHFFFAOYSA-N
MW294.36 g/mol
LogP5.18
Rot. Bonds12

About 2,2,2-trifluoroethyl tridec-12-enoate

2,2,2-trifluoroethyl tridec-12-enoate (PubChem CID 86660266) has the molecular formula C15H25F3O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl tridec-12-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl tridec-12-enoate
PubChem CID86660266
Molecular FormulaC15H25F3O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name2,2,2-trifluoroethyl tridec-12-enoate
SMILESC=CCCCCCCCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C15H25F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(19)20-13-15(16,17)18/h2H,1,3-13H2
InChIKeyWMVKHNZBUKLPLQ-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.36
LogP ≤ 55.18
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 2,2,2-trifluoroethyl tridec-12-enoate?
The IUPAC name of 2,2,2-trifluoroethyl tridec-12-enoate (CID 86660266) is 2,2,2-trifluoroethyl tridec-12-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl tridec-12-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl tridec-12-enoate is C=CCCCCCCCCCCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl tridec-12-enoate?
The InChIKey is WMVKHNZBUKLPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(19)20-13-15(16,17)18/h2H,1,3-13H2.
What are the key properties of 2,2,2-trifluoroethyl tridec-12-enoate?
2,2,2-trifluoroethyl tridec-12-enoate has a molecular weight of 294.36 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl tridec-12-enoate is sourced from PubChem (CID 86660266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).