[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate

C32H59O8P — CID 154815621

About [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate

[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate (PubChem CID 154815621) has the molecular formula C32H59O8P and a molecular weight of 602.79 g/mol. Its IUPAC name is [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate
• PubChem CID: 154815621
• Molecular Formula: C32H59O8P
• Molecular Weight: 602.79 g/mol
• Exact Mass: 602.39
• IUPAC Name: [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate
• SMILES: CCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C32H59O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)38-6-3)28-37-31(33)26-24-22-20-18-16-14-12-10-8-5-2/h10-13,30H,4-9,14-29H2,1-3H3,(H,35,36)/b12-10+,13-11-/t30-/m1/s1
• InChIKey: ZAZJEFMXXINDCY-DGXBNBJFSA-N
• XLogP: 9.16
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	9.16
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 [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate?

The IUPAC name of [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate (CID 154815621) is [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate.

What is the SMILES notation for [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate?

The canonical SMILES for [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate is CCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate?

The InChIKey is ZAZJEFMXXINDCY-DGXBNBJFSA-N. The full InChI is InChI=1S/C32H59O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)38-6-3)28-37-31(33)26-24-22-20-18-16-14-12-10-8-5-2/h10-13,30H,4-9,14-29H2,1-3H3,(H,35,36)/b12-10+,13-11-/t30-/m1/s1.

What are the key properties of [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate?

[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate has a molecular weight of 602.79 g/mol, XLogP of 9.16, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 154815621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).