[1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C40H71O8P — CID 138270986

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138270986) has the molecular formula C40H71O8P and a molecular weight of 710.97 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138270986
• Molecular Formula: C40H71O8P
• Molecular Weight: 710.97 g/mol
• Exact Mass: 710.49
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C40H71O8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45-3)36-46-39(41)34-32-30-28-26-24-15-13-11-9-7-5-2/h6,8,12,14,17-18,20-21,38H,4-5,7,9-11,13,15-16,19,22-37H2,1-3H3,(H,43,44)/b8-6-,14-12-,18-17-,21-20-
• InChIKey: UGYUWEBHRGWSJR-AWIGZIGRSA-N
• XLogP: 11.83
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.97
LogP ≤ 5	11.83
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-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138270986) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is UGYUWEBHRGWSJR-AWIGZIGRSA-N. The full InChI is InChI=1S/C40H71O8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45-3)36-46-39(41)34-32-30-28-26-24-15-13-11-9-7-5-2/h6,8,12,14,17-18,20-21,38H,4-5,7,9-11,13,15-16,19,22-37H2,1-3H3,(H,43,44)/b8-6-,14-12-,18-17-,21-20-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 710.97 g/mol, XLogP of 11.83, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138270986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).