[1-heptadecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C39H73O8P — CID 138255122

About [1-heptadecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[1-heptadecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 138255122) has the molecular formula C39H73O8P and a molecular weight of 700.98 g/mol. Its IUPAC name is [1-heptadecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-heptadecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 138255122
• Molecular Formula: C39H73O8P
• Molecular Weight: 700.98 g/mol
• Exact Mass: 700.50
• IUPAC Name: [1-heptadecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C39H73O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44-3)35-45-38(40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18,20,37H,4-11,13,15-17,19,21-36H2,1-3H3,(H,42,43)/b14-12-,20-18-
• InChIKey: RQMODOYBAZOUIF-MLWYYCKJSA-N
• XLogP: 11.89
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.98
LogP ≤ 5	11.89
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-heptadecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [1-heptadecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 138255122) is [1-heptadecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

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

The canonical SMILES for [1-heptadecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC.

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

The InChIKey is RQMODOYBAZOUIF-MLWYYCKJSA-N. The full InChI is InChI=1S/C39H73O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44-3)35-45-38(40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18,20,37H,4-11,13,15-17,19,21-36H2,1-3H3,(H,42,43)/b14-12-,20-18-.

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

[1-heptadecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 700.98 g/mol, XLogP of 11.89, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-heptadecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 138255122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).