(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate

C40H75O8P — CID 138254437

About (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate

(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138254437) has the molecular formula C40H75O8P and a molecular weight of 715.01 g/mol. Its IUPAC name is (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138254437
• Molecular Formula: C40H75O8P
• Molecular Weight: 715.01 g/mol
• Exact Mass: 714.52
• IUPAC Name: (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C40H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,38H,3-12,14,16-18,20,22-37H2,1-2H3,(H2,43,44,45)/b15-13-,21-19-
• InChIKey: ROJRZHIBNWTELO-RYKNKZFFSA-N
• XLogP: 12.02
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.01
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate (CID 138254437) is (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is ROJRZHIBNWTELO-RYKNKZFFSA-N. The full InChI is InChI=1S/C40H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,38H,3-12,14,16-18,20,22-37H2,1-2H3,(H2,43,44,45)/b15-13-,21-19-.

What are the key properties of (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate?

(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 715.01 g/mol, XLogP of 12.02, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138254437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).