(2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate

C40H50O4 — CID 118505519

About (2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate

(2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate (PubChem CID 118505519) has the molecular formula C40H50O4 and a molecular weight of 594.84 g/mol. Its IUPAC name is (2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: (2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate
• PubChem CID: 118505519
• Molecular Formula: C40H50O4
• Molecular Weight: 594.84 g/mol
• Exact Mass: 594.37
• IUPAC Name: (2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC[C@@H](O)CC(=O)OC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-37(41)33-38(42)44-39(34-26-19-16-20-27-34)40(43,35-28-21-17-22-29-35)36-30-23-18-24-31-36/h3-4,6-7,9-10,16-24,26-31,37,39,41,43H,2,5,8,11-15,25,32-33H2,1H3/b4-3-,7-6-,10-9-/t37-,39?/m1/s1
• InChIKey: WKMJPNXOWXIJFY-QLQAYEELSA-N
• XLogP: 9.55
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.84
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate?

The IUPAC name of (2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate (CID 118505519) is (2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate.

What is the SMILES notation for (2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate?

The canonical SMILES for (2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCC[C@@H](O)CC(=O)OC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate?

The InChIKey is WKMJPNXOWXIJFY-QLQAYEELSA-N. The full InChI is InChI=1S/C40H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-37(41)33-38(42)44-39(34-26-19-16-20-27-34)40(43,35-28-21-17-22-29-35)36-30-23-18-24-31-36/h3-4,6-7,9-10,16-24,26-31,37,39,41,43H,2,5,8,11-15,25,32-33H2,1H3/b4-3-,7-6-,10-9-/t37-,39?/m1/s1.

What are the key properties of (2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate?

(2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate has a molecular weight of 594.84 g/mol, XLogP of 9.55, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate is sourced from PubChem (CID 118505519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).