[1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate

C43H83O8P — CID 138316150

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate (PubChem CID 138316150) has the molecular formula C43H83O8P and a molecular weight of 759.10 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
• PubChem CID: 138316150
• Molecular Formula: C43H83O8P
• Molecular Weight: 759.10 g/mol
• Exact Mass: 758.58
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C43H83O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48-3)39-49-42(44)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h20-21,41H,4-19,22-40H2,1-3H3,(H,46,47)/b21-20-
• InChIKey: ZREUZYZCIMBTQC-MRCUWXFGSA-N
• XLogP: 13.67
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.10
LogP ≤ 5	13.67
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-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate (CID 138316150) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate?

The InChIKey is ZREUZYZCIMBTQC-MRCUWXFGSA-N. The full InChI is InChI=1S/C43H83O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48-3)39-49-42(44)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h20-21,41H,4-19,22-40H2,1-3H3,(H,46,47)/b21-20-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate has a molecular weight of 759.10 g/mol, XLogP of 13.67, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 138316150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).