[1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C38H65O8P — CID 138224981

About [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 138224981) has the molecular formula C38H65O8P and a molecular weight of 680.90 g/mol. Its IUPAC name is [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 138224981
• Molecular Formula: C38H65O8P
• Molecular Weight: 680.90 g/mol
• Exact Mass: 680.44
• IUPAC Name: [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]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)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C38H65O8P/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43-3)34-44-37(39)32-30-28-26-24-13-11-9-7-5-2/h6,8,12,14,16-17,19-20,22-23,36H,4-5,7,9-11,13,15,18,21,24-35H2,1-3H3,(H,41,42)/b8-6-,14-12-,17-16-,20-19-,23-22-
• InChIKey: OBDCODQQBDWNLH-KZFZITTGSA-N
• XLogP: 10.83
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.90
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 138224981) is [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]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)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is OBDCODQQBDWNLH-KZFZITTGSA-N. The full InChI is InChI=1S/C38H65O8P/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43-3)34-44-37(39)32-30-28-26-24-13-11-9-7-5-2/h6,8,12,14,16-17,19-20,22-23,36H,4-5,7,9-11,13,15,18,21,24-35H2,1-3H3,(H,41,42)/b8-6-,14-12-,17-16-,20-19-,23-22-.

What are the key properties of [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 680.90 g/mol, XLogP of 10.83, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 138224981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).