[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C38H65O8P — CID 138303237

About [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 138303237) has the molecular formula C38H65O8P and a molecular weight of 680.90 g/mol. Its IUPAC name is [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 138303237
• Molecular Formula: C38H65O8P
• Molecular Weight: 680.90 g/mol
• Exact Mass: 680.44
• IUPAC Name: [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COP(=O)(O)OC
• InChI: InChI=1S/C38H65O8P/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43-3)34-44-37(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h6,8-9,11-12,14-15,17-19,36H,4-5,7,10,13,16,20-35H2,1-3H3,(H,41,42)/b8-6-,11-9-,14-12-,17-15-,19-18-
• InChIKey: YCYSHCAXYATMFI-MMPHRCTASA-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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 138303237) is [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COP(=O)(O)OC.

What is the InChIKey of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

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

What are the key properties of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 138303237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).