[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate

C29H54NO8P — CID 164813591

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate (PubChem CID 164813591) has the molecular formula C29H54NO8P and a molecular weight of 575.72 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate
• PubChem CID: 164813591
• Molecular Formula: C29H54NO8P
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.36
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate
• SMILES: CCCCCCCC/C=C\CC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)C/C=C\CCCCCCCC
• InChI: InChI=1S/C29H54NO8P/c1-3-5-7-9-11-13-15-17-19-21-28(31)35-25-27(26-37-39(33,34)36-24-23-30)38-29(32)22-20-18-16-14-12-10-8-6-4-2/h17-20,27H,3-16,21-26,30H2,1-2H3,(H,33,34)/b19-17-,20-18-/t27-/m1/s1
• InChIKey: ZTOUGXCMDPFKBL-WBXVBMAFSA-N
• XLogP: 6.93
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	6.93
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-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate (CID 164813591) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate.

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

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate is CCCCCCCC/C=C\CC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)C/C=C\CCCCCCCC.

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

The InChIKey is ZTOUGXCMDPFKBL-WBXVBMAFSA-N. The full InChI is InChI=1S/C29H54NO8P/c1-3-5-7-9-11-13-15-17-19-21-28(31)35-25-27(26-37-39(33,34)36-24-23-30)38-29(32)22-20-18-16-14-12-10-8-6-4-2/h17-20,27H,3-16,21-26,30H2,1-2H3,(H,33,34)/b19-17-,20-18-/t27-/m1/s1.

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

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate has a molecular weight of 575.72 g/mol, XLogP of 6.93, 27 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-[(Z)-dodec-3-enoyl]oxypropyl] (Z)-dodec-3-enoate is sourced from PubChem (CID 164813591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).