[1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

C37H69O8P — CID 138148477

About [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

[1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138148477) has the molecular formula C37H69O8P and a molecular weight of 672.93 g/mol. Its IUPAC name is [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138148477
• Molecular Formula: C37H69O8P
• Molecular Weight: 672.93 g/mol
• Exact Mass: 672.47
• IUPAC Name: [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C37H69O8P/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42-3)33-43-36(38)31-29-27-25-23-13-11-9-7-5-2/h14-15,17-18,35H,4-13,16,19-34H2,1-3H3,(H,40,41)/b15-14-,18-17-
• InChIKey: DXIDFVIQCQRSOY-NFYLBXPESA-N
• XLogP: 11.11
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.93
LogP ≤ 5	11.11
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-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138148477) is [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is DXIDFVIQCQRSOY-NFYLBXPESA-N. The full InChI is InChI=1S/C37H69O8P/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42-3)33-43-36(38)31-29-27-25-23-13-11-9-7-5-2/h14-15,17-18,35H,4-13,16,19-34H2,1-3H3,(H,40,41)/b15-14-,18-17-.

What are the key properties of [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

[1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 672.93 g/mol, XLogP of 11.11, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138148477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).