[(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H33F3O3 — CID 162539873

About [(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 162539873) has the molecular formula C25H33F3O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is [(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 162539873
• Molecular Formula: C25H33F3O3
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.24
• IUPAC Name: [(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: C#CCCCCCCCCC[C@H](CC=C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C25H33F3O3/c1-4-6-7-8-9-10-11-12-16-20-22(17-5-2)31-23(29)24(30-3,25(26,27)28)21-18-14-13-15-19-21/h1,5,13-15,18-19,22H,2,6-12,16-17,20H2,3H3/t22-,24-/m0/s1
• InChIKey: QTQQEMJQIFSWJM-UPVQGACJSA-N
• XLogP: 6.72
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 162539873) is [(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C#CCCCCCCCCC[C@H](CC=C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is QTQQEMJQIFSWJM-UPVQGACJSA-N. The full InChI is InChI=1S/C25H33F3O3/c1-4-6-7-8-9-10-11-12-16-20-22(17-5-2)31-23(29)24(30-3,25(26,27)28)21-18-14-13-15-19-21/h1,5,13-15,18-19,22H,2,6-12,16-17,20H2,3H3/t22-,24-/m0/s1.

What are the key properties of [(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 438.53 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 162539873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).