[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate

C34H61O8P — CID 138204418

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 138204418) has the molecular formula C34H61O8P and a molecular weight of 628.83 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate
• PubChem CID: 138204418
• Molecular Formula: C34H61O8P
• Molecular Weight: 628.83 g/mol
• Exact Mass: 628.41
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC
• InChI: InChI=1S/C34H61O8P/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39-3)30-40-33(35)28-26-24-22-20-18-15-13-11-9-7-5-2/h8,10-11,13-14,16,32H,4-7,9,12,15,17-31H2,1-3H3,(H,37,38)/b10-8-,13-11-,16-14-
• InChIKey: LPFBFMWFSISZHO-HBEPSOBOSA-N
• XLogP: 9.72
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.83
LogP ≤ 5	9.72
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 [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate (CID 138204418) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

The InChIKey is LPFBFMWFSISZHO-HBEPSOBOSA-N. The full InChI is InChI=1S/C34H61O8P/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39-3)30-40-33(35)28-26-24-22-20-18-15-13-11-9-7-5-2/h8,10-11,13-14,16,32H,4-7,9,12,15,17-31H2,1-3H3,(H,37,38)/b10-8-,13-11-,16-14-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 628.83 g/mol, XLogP of 9.72, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 138204418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).