[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C31H53O10P — CID 138181634

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 138181634) has the molecular formula C31H53O10P and a molecular weight of 616.73 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 138181634
• Molecular Formula: C31H53O10P
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.34
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-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)CCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C31H53O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31(35)41-29(26-38-30(34)22-6-4-2)27-40-42(36,37)39-25-28(33)24-32/h5,7,9-10,12-13,15-16,28-29,32-33H,3-4,6,8,11,14,17-27H2,1-2H3,(H,36,37)/b7-5-,10-9-,13-12-,16-15-
• InChIKey: IWCSGZQYPKYRSZ-KUXGPOOQSA-N
• XLogP: 6.26
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 138181634) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-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)CCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is IWCSGZQYPKYRSZ-KUXGPOOQSA-N. The full InChI is InChI=1S/C31H53O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31(35)41-29(26-38-30(34)22-6-4-2)27-40-42(36,37)39-25-28(33)24-32/h5,7,9-10,12-13,15-16,28-29,32-33H,3-4,6,8,11,14,17-27H2,1-2H3,(H,36,37)/b7-5-,10-9-,13-12-,16-15-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 616.73 g/mol, XLogP of 6.26, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 138181634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).