[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate

C45H87O8P — CID 138132562

About [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate (PubChem CID 138132562) has the molecular formula C45H87O8P and a molecular weight of 787.16 g/mol. Its IUPAC name is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate
• PubChem CID: 138132562
• Molecular Formula: C45H87O8P
• Molecular Weight: 787.16 g/mol
• Exact Mass: 786.61
• IUPAC Name: [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC
• InChI: InChI=1S/C45H87O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-44(46)50-41-43(42-52-54(48,49)51-6-3)53-45(47)40-38-36-34-32-29-18-16-14-12-10-8-5-2/h14,16,43H,4-13,15,17-42H2,1-3H3,(H,48,49)/b16-14-
• InChIKey: CADXQDNMHQKXGM-PEZBUJJGSA-N
• XLogP: 14.45
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.16
LogP ≤ 5	14.45
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 [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate?

The IUPAC name of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate (CID 138132562) is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate.

What is the SMILES notation for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate?

The canonical SMILES for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate is CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC.

What is the InChIKey of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate?

The InChIKey is CADXQDNMHQKXGM-PEZBUJJGSA-N. The full InChI is InChI=1S/C45H87O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-44(46)50-41-43(42-52-54(48,49)51-6-3)53-45(47)40-38-36-34-32-29-18-16-14-12-10-8-5-2/h14,16,43H,4-13,15,17-42H2,1-3H3,(H,48,49)/b16-14-.

What are the key properties of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate?

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate has a molecular weight of 787.16 g/mol, XLogP of 14.45, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate is sourced from PubChem (CID 138132562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).