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

C33H49F3O3 — CID 10697920

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

[(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10697920) has the molecular formula C33H49F3O3 and a molecular weight of 550.75 g/mol. Its IUPAC name is [(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 10697920
• Molecular Formula: C33H49F3O3
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.36
• IUPAC Name: [(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: C#C[C@H](/C=C/CCCCCCCCC(C)CCCCCCCC)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C33H49F3O3/c1-5-7-8-9-14-18-23-28(3)24-19-15-12-10-11-13-16-22-27-30(6-2)39-31(37)32(38-4,33(34,35)36)29-25-20-17-21-26-29/h2,17,20-22,25-28,30H,5,7-16,18-19,23-24H2,1,3-4H3/b27-22+/t28?,30-,32+/m1/s1
• InChIKey: NMUQAMLXBQIYDL-RJMNEDONSA-N
• XLogP: 9.70
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	9.70
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 [(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10697920) is [(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

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

The canonical SMILES for [(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C#C[C@H](/C=C/CCCCCCCCC(C)CCCCCCCC)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.

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

The InChIKey is NMUQAMLXBQIYDL-RJMNEDONSA-N. The full InChI is InChI=1S/C33H49F3O3/c1-5-7-8-9-14-18-23-28(3)24-19-15-12-10-11-13-16-22-27-30(6-2)39-31(37)32(38-4,33(34,35)36)29-25-20-17-21-26-29/h2,17,20-22,25-28,30H,5,7-16,18-19,23-24H2,1,3-4H3/b27-22+/t28?,30-,32+/m1/s1.

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

[(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 550.75 g/mol, XLogP of 9.70, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10697920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).