[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate

C31H57O8P — CID 138204047

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

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate (PubChem CID 138204047) has the molecular formula C31H57O8P and a molecular weight of 588.76 g/mol. Its IUPAC name is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate.

Molecular Properties

• Compound Name: [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate
• PubChem CID: 138204047
• Molecular Formula: C31H57O8P
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.38
• IUPAC Name: [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate
• SMILES: CCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCC
• InChI: InChI=1S/C31H57O8P/c1-4-7-9-11-13-15-17-19-21-23-25-30(32)36-27-29(28-38-40(34,35)37-6-3)39-31(33)26-24-22-20-18-16-14-12-10-8-5-2/h9-12,29H,4-8,13-28H2,1-3H3,(H,34,35)/b11-9-,12-10-
• InChIKey: LOALTXCLLHXQDH-HWAYABPNSA-N
• XLogP: 8.77
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	8.77
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)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate?

The IUPAC name of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate (CID 138204047) is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate.

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

The canonical SMILES for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate is CCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCC.

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

The InChIKey is LOALTXCLLHXQDH-HWAYABPNSA-N. The full InChI is InChI=1S/C31H57O8P/c1-4-7-9-11-13-15-17-19-21-23-25-30(32)36-27-29(28-38-40(34,35)37-6-3)39-31(33)26-24-22-20-18-16-14-12-10-8-5-2/h9-12,29H,4-8,13-28H2,1-3H3,(H,34,35)/b11-9-,12-10-.

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

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate has a molecular weight of 588.76 g/mol, XLogP of 8.77, 28 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)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate is sourced from PubChem (CID 138204047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).