[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

C35H58O6 — CID 157002840

About [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (PubChem CID 157002840) has the molecular formula C35H58O6 and a molecular weight of 574.84 g/mol. Its IUPAC name is [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• PubChem CID: 157002840
• Molecular Formula: C35H58O6
• Molecular Weight: 574.84 g/mol
• Exact Mass: 574.42
• IUPAC Name: [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• SMILES: CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CC
• InChI: InChI=1S/C35H58O6/c1-3-5-6-7-8-15-19-22-25-28-34(38)40-31-33(30-36)41-35(39)29-26-23-20-17-14-12-10-9-11-13-16-18-21-24-27-32(37)4-2/h10-13,17-18,20-21,24,27,32-33,36-37H,3-9,14-16,19,22-23,25-26,28-31H2,1-2H3/b12-10-,13-11-,20-17-,21-18-,27-24+/t32-,33+/m1/s1
• InChIKey: MDKLFDNRERJRLX-KUNOMLBCSA-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 [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The IUPAC name of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (CID 157002840) is [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

What is the SMILES notation for [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The canonical SMILES for [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CC.

What is the InChIKey of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The InChIKey is MDKLFDNRERJRLX-KUNOMLBCSA-N. The full InChI is InChI=1S/C35H58O6/c1-3-5-6-7-8-15-19-22-25-28-34(38)40-31-33(30-36)41-35(39)29-26-23-20-17-14-12-10-9-11-13-16-18-21-24-27-32(37)4-2/h10-13,17-18,20-21,24,27,32-33,36-37H,3-9,14-16,19,22-23,25-26,28-31H2,1-2H3/b12-10-,13-11-,20-17-,21-18-,27-24+/t32-,33+/m1/s1.

What are the key properties of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-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 [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is sourced from PubChem (CID 157002840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).