[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate

C38H73O8P — CID 52928787

About [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate

[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate (PubChem CID 52928787) has the molecular formula C38H73O8P and a molecular weight of 688.97 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
• PubChem CID: 52928787
• Molecular Formula: C38H73O8P
• Molecular Weight: 688.97 g/mol
• Exact Mass: 688.50
• IUPAC Name: [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h18-19,36H,3-17,20-35H2,1-2H3,(H2,41,42,43)/b19-18-/t36-/m1/s1
• InChIKey: LSIXFUXLNCRJOF-UAIAYBLDSA-N
• XLogP: 11.46
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.97
LogP ≤ 5	11.46
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-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate?

The IUPAC name of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate (CID 52928787) is [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate?

The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate is CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate?

The InChIKey is LSIXFUXLNCRJOF-UAIAYBLDSA-N. The full InChI is InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h18-19,36H,3-17,20-35H2,1-2H3,(H2,41,42,43)/b19-18-/t36-/m1/s1.

What are the key properties of [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate?

[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate has a molecular weight of 688.97 g/mol, XLogP of 11.46, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 52928787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).