[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate

C41H77O8P — CID 52928947

About [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate

[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate (PubChem CID 52928947) has the molecular formula C41H77O8P and a molecular weight of 729.03 g/mol. Its IUPAC name is [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate
• PubChem CID: 52928947
• Molecular Formula: C41H77O8P
• Molecular Weight: 729.03 g/mol
• Exact Mass: 728.54
• IUPAC Name: [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H77O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,39H,3-11,13,15-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/b14-12-,21-18-/t39-/m1/s1
• InChIKey: RWRJNTNOUDDJGX-DAMGCGSSSA-N
• XLogP: 12.41
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.03
LogP ≤ 5	12.41
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 [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate?

The IUPAC name of [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate (CID 52928947) is [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate.

What is the SMILES notation for [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate?

The canonical SMILES for [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate?

The InChIKey is RWRJNTNOUDDJGX-DAMGCGSSSA-N. The full InChI is InChI=1S/C41H77O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,39H,3-11,13,15-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/b14-12-,21-18-/t39-/m1/s1.

What are the key properties of [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate?

[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate has a molecular weight of 729.03 g/mol, XLogP of 12.41, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate is sourced from PubChem (CID 52928947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).