[(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C40H75O8P — CID 46891816

About [(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 46891816) has the molecular formula C40H75O8P and a molecular weight of 715.01 g/mol. Its IUPAC name is [(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 46891816
• Molecular Formula: C40H75O8P
• Molecular Weight: 715.01 g/mol
• Exact Mass: 714.52
• IUPAC Name: [(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C40H75O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45-3)48-40(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38H,4-17,22-37H2,1-3H3,(H,43,44)/b20-18-,21-19-/t38-/m1/s1
• InChIKey: LKJBIXPVGXVZDZ-FLHMKPLESA-N
• XLogP: 12.28
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.01
LogP ≤ 5	12.28
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 [(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 46891816) is [(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is LKJBIXPVGXVZDZ-FLHMKPLESA-N. The full InChI is InChI=1S/C40H75O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45-3)48-40(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38H,4-17,22-37H2,1-3H3,(H,43,44)/b20-18-,21-19-/t38-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

[(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 715.01 g/mol, XLogP of 12.28, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 46891816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).