[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

C35H58O6 — CID 157002854

About [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 157002854) has the molecular formula C35H58O6 and a molecular weight of 574.84 g/mol. Its IUPAC name is [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 157002854
• Molecular Formula: C35H58O6
• Molecular Weight: 574.84 g/mol
• Exact Mass: 574.42
• IUPAC Name: [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C35H58O6/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-26-32(36)27-25-29-35(39)41-31-33(37)30-40-34(38)28-24-22-20-17-12-10-8-6-4-2/h5,7,11,13,15-16,19,21,23,26,32-33,36-37H,3-4,6,8-10,12,14,17-18,20,22,24-25,27-31H2,1-2H3/b7-5-,13-11-,16-15-,21-19-,26-23+/t32?,33-/m1/s1
• InChIKey: ZCTCEIVEWXWKTG-QBUIBATHSA-N
• XLogP: 8.25
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.84
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 157002854) is [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The canonical SMILES for [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The InChIKey is ZCTCEIVEWXWKTG-QBUIBATHSA-N. The full InChI is InChI=1S/C35H58O6/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-26-32(36)27-25-29-35(39)41-31-33(37)30-40-34(38)28-24-22-20-17-12-10-8-6-4-2/h5,7,11,13,15-16,19,21,23,26,32-33,36-37H,3-4,6,8-10,12,14,17-18,20,22,24-25,27-31H2,1-2H3/b7-5-,13-11-,16-15-,21-19-,26-23+/t32?,33-/m1/s1.

What are the key properties of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 574.84 g/mol, XLogP of 8.25, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 157002854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).