[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

C35H58O6 — CID 157002846

About [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (PubChem CID 157002846) has the molecular formula C35H58O6 and a molecular weight of 574.84 g/mol. Its IUPAC name is [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• PubChem CID: 157002846
• Molecular Formula: C35H58O6
• Molecular Weight: 574.84 g/mol
• Exact Mass: 574.42
• IUPAC Name: [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C35H58O6/c1-3-5-7-8-9-14-18-21-24-28-34(38)40-30-33(37)31-41-35(39)29-25-22-19-16-13-11-10-12-15-17-20-23-27-32(36)26-6-4-2/h6,10-11,15-17,19-20,23,26,32-33,36-37H,3-5,7-9,12-14,18,21-22,24-25,27-31H2,1-2H3/b11-10-,17-15-,19-16-,23-20+,26-6-/t32?,33-/m1/s1
• InChIKey: NUVCKVXQRPUWKT-POQYEMEXSA-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] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The IUPAC name of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (CID 157002846) is [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

What is the SMILES notation for [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The canonical SMILES for [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The InChIKey is NUVCKVXQRPUWKT-POQYEMEXSA-N. The full InChI is InChI=1S/C35H58O6/c1-3-5-7-8-9-14-18-21-24-28-34(38)40-30-33(37)31-41-35(39)29-25-22-19-16-13-11-10-12-15-17-20-23-27-32(36)26-6-4-2/h6,10-11,15-17,19-20,23,26,32-33,36-37H,3-5,7-9,12-14,18,21-22,24-25,27-31H2,1-2H3/b11-10-,17-15-,19-16-,23-20+,26-6-/t32?,33-/m1/s1.

What are the key properties of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-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] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is sourced from PubChem (CID 157002846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).