[(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C37H51F3O3 — CID 10841285

About [(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10841285) has the molecular formula C37H51F3O3 and a molecular weight of 600.81 g/mol. Its IUPAC name is [(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 10841285
• Molecular Formula: C37H51F3O3
• Molecular Weight: 600.81 g/mol
• Exact Mass: 600.38
• IUPAC Name: [(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: C#C/C=C\CCCCCCCCCCCC(C)CCCCC/C=C/[C@H](C#C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C37H51F3O3/c1-5-7-8-9-10-11-12-13-14-15-16-18-22-27-32(3)28-23-19-17-20-26-31-34(6-2)43-35(41)36(42-4,37(38,39)40)33-29-24-21-25-30-33/h1-2,7-8,21,24-26,29-32,34H,9-20,22-23,27-28H2,3-4H3/b8-7-,31-26+/t32?,34-,36+/m0/s1
• InChIKey: ASSCNXVIDXKQSV-ZENUSXDFSA-N
• XLogP: 10.26
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.81
LogP ≤ 5	10.26
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 [(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10841285) is [(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C#C/C=C\CCCCCCCCCCCC(C)CCCCC/C=C/[C@H](C#C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is ASSCNXVIDXKQSV-ZENUSXDFSA-N. The full InChI is InChI=1S/C37H51F3O3/c1-5-7-8-9-10-11-12-13-14-15-16-18-22-27-32(3)28-23-19-17-20-26-31-34(6-2)43-35(41)36(42-4,37(38,39)40)33-29-24-21-25-30-33/h1-2,7-8,21,24-26,29-32,34H,9-20,22-23,27-28H2,3-4H3/b8-7-,31-26+/t32?,34-,36+/m0/s1.

What are the key properties of [(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 600.81 g/mol, XLogP of 10.26, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10841285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).