(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C37H65O8P — CID 138154701

About (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 138154701) has the molecular formula C37H65O8P and a molecular weight of 668.89 g/mol. Its IUPAC name is (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 138154701
• Molecular Formula: C37H65O8P
• Molecular Weight: 668.89 g/mol
• Exact Mass: 668.44
• IUPAC Name: (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C37H65O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,35H,3-4,6,8-10,12,14-15,18,21-34H2,1-2H3,(H2,40,41,42)/b7-5-,13-11-,17-16-,20-19-
• InChIKey: FQKYEQQNVIKSIH-WNXRHBFNSA-N
• XLogP: 10.40
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.89
LogP ≤ 5	10.40
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-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 138154701) is (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is FQKYEQQNVIKSIH-WNXRHBFNSA-N. The full InChI is InChI=1S/C37H65O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,35H,3-4,6,8-10,12,14-15,18,21-34H2,1-2H3,(H2,40,41,42)/b7-5-,13-11-,17-16-,20-19-.

What are the key properties of (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 668.89 g/mol, XLogP of 10.40, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 138154701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).