[(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C40H66O5 — CID 56936388

About [(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 56936388) has the molecular formula C40H66O5 and a molecular weight of 626.96 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 56936388
• Molecular Formula: C40H66O5
• Molecular Weight: 626.96 g/mol
• Exact Mass: 626.49
• IUPAC Name: [(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCC
• InChI: InChI=1S/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23,25,38,41H,3-4,6,8-10,15-16,19,22,24,26-37H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-/t38-/m0/s1
• InChIKey: YYUICXUSUWQVDD-WIOSTYBASA-N
• XLogP: 11.00
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.96
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 56936388) is [(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is YYUICXUSUWQVDD-WIOSTYBASA-N. The full InChI is InChI=1S/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23,25,38,41H,3-4,6,8-10,15-16,19,22,24,26-37H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-/t38-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 626.96 g/mol, XLogP of 11.00, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 56936388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).