[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate

C40H73O8P — CID 138244975

About [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 138244975) has the molecular formula C40H73O8P and a molecular weight of 712.99 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate
• PubChem CID: 138244975
• Molecular Formula: C40H73O8P
• Molecular Weight: 712.99 g/mol
• Exact Mass: 712.50
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C40H73O8P/c1-4-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45-3)48-40(42)35-33-31-29-27-25-22-17-15-13-11-9-7-5-2/h9,11,15,17-19,38H,4-8,10,12-14,16,20-37H2,1-3H3,(H,43,44)/b11-9-,17-15-,19-18-
• InChIKey: QKXXYCZMMWZTMY-LSBIHQIWSA-N
• XLogP: 12.06
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.99
LogP ≤ 5	12.06
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 [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate (CID 138244975) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate?

The InChIKey is QKXXYCZMMWZTMY-LSBIHQIWSA-N. The full InChI is InChI=1S/C40H73O8P/c1-4-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45-3)48-40(42)35-33-31-29-27-25-22-17-15-13-11-9-7-5-2/h9,11,15,17-19,38H,4-8,10,12-14,16,20-37H2,1-3H3,(H,43,44)/b11-9-,17-15-,19-18-.

What are the key properties of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate?

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate has a molecular weight of 712.99 g/mol, XLogP of 12.06, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 138244975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).