(1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C42H77O8P — CID 138120319

About (1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate

(1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 138120319) has the molecular formula C42H77O8P and a molecular weight of 741.04 g/mol. Its IUPAC name is (1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: (1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 138120319
• Molecular Formula: C42H77O8P
• Molecular Weight: 741.04 g/mol
• Exact Mass: 740.54
• IUPAC Name: (1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C42H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,40H,3-4,6,8-10,12,14-16,18,20-39H2,1-2H3,(H2,45,46,47)/b7-5-,13-11-,19-17-
• InChIKey: AOFDCIXFDLUEJO-JTBMWNAQSA-N
• XLogP: 12.57
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.04
LogP ≤ 5	12.57
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-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of (1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 138120319) is (1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for (1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for (1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of (1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is AOFDCIXFDLUEJO-JTBMWNAQSA-N. The full InChI is InChI=1S/C42H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)47)38-48-41(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,40H,3-4,6,8-10,12,14-16,18,20-39H2,1-2H3,(H2,45,46,47)/b7-5-,13-11-,19-17-.

What are the key properties of (1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

(1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 741.04 g/mol, XLogP of 12.57, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-nonadecanoyloxy-3-phosphonooxypropan-2-yl) (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 138120319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).