[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate

C39H71O8P — CID 25245192

About [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate

[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate (PubChem CID 25245192) has the molecular formula C39H71O8P and a molecular weight of 698.96 g/mol. Its IUPAC name is [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 25245192
• Molecular Formula: C39H71O8P
• Molecular Weight: 698.96 g/mol
• Exact Mass: 698.49
• IUPAC Name: [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37H,3-11,13,15-16,21-36H2,1-2H3,(H2,42,43,44)/b14-12-,19-17-,20-18-
• InChIKey: MVSJLGUSXDKOAR-RQOIEFAZSA-N
• XLogP: 11.40
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.96
LogP ≤ 5	11.40
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate (CID 25245192) is [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate?

The InChIKey is MVSJLGUSXDKOAR-RQOIEFAZSA-N. The full InChI is InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37H,3-11,13,15-16,21-36H2,1-2H3,(H2,42,43,44)/b14-12-,19-17-,20-18-.

What are the key properties of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate?

[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate has a molecular weight of 698.96 g/mol, XLogP of 11.40, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 25245192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).