[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate

C39H74NO8P — CID 134777348

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate (PubChem CID 134777348) has the molecular formula C39H74NO8P and a molecular weight of 715.99 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate
• PubChem CID: 134777348
• Molecular Formula: C39H74NO8P
• Molecular Weight: 715.99 g/mol
• Exact Mass: 715.52
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate
• SMILES: C=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,19,22,37H,1,4-18,20-21,23-36,40H2,2H3,(H,43,44)/b22-19+/t37-/m1/s1
• InChIKey: WVTOCCDTIFATJN-GGJFQVJZSA-N
• XLogP: 10.83
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.99
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate (CID 134777348) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate is C=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate?

The InChIKey is WVTOCCDTIFATJN-GGJFQVJZSA-N. The full InChI is InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,19,22,37H,1,4-18,20-21,23-36,40H2,2H3,(H,43,44)/b22-19+/t37-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate has a molecular weight of 715.99 g/mol, XLogP of 10.83, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-7-enoyl]oxypropyl] octadec-17-enoate is sourced from PubChem (CID 134777348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).