tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

C19H29F3N2O3 — CID 156538046

IUPACtert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(CCCCCCCCC(F)(F)F)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29F3N2O3/c1-14(17(25)26-18(2,3)4)13-16-23-15(24-27-16)11-9-7-5-6-8-10-12-19(20,21)22/h1,5-13H2,2-4H3
InChIKeyZLXXTWKUEBQMGF-UHFFFAOYSA-N
MW390.45 g/mol
LogP5.35
Rot. Bonds11

About tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (PubChem CID 156538046) has the molecular formula C19H29F3N2O3 and a molecular weight of 390.45 g/mol. Its IUPAC name is tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
PubChem CID156538046
Molecular FormulaC19H29F3N2O3
Molecular Weight390.45 g/mol
Exact Mass390.21
IUPAC Nametert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(CCCCCCCCC(F)(F)F)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29F3N2O3/c1-14(17(25)26-18(2,3)4)13-16-23-15(24-27-16)11-9-7-5-6-8-10-12-19(20,21)22/h1,5-13H2,2-4H3
InChIKeyZLXXTWKUEBQMGF-UHFFFAOYSA-N
XLogP5.35
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (CID 156538046) is tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is C=C(Cc1nc(CCCCCCCCC(F)(F)F)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The InChIKey is ZLXXTWKUEBQMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O3/c1-14(17(25)26-18(2,3)4)13-16-23-15(24-27-16)11-9-7-5-6-8-10-12-19(20,21)22/h1,5-13H2,2-4H3.
What are the key properties of tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate has a molecular weight of 390.45 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 156538046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).