[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate

C46H83O9P — CID 165327759

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate (PubChem CID 165327759) has the molecular formula C46H83O9P and a molecular weight of 811.13 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate
• PubChem CID: 165327759
• Molecular Formula: C46H83O9P
• Molecular Weight: 811.13 g/mol
• Exact Mass: 810.58
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C46H83O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52-42-45(43-54-56(50,51)53-41-44(48)40-47)55-46(49)38-36-34-32-30-28-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,44-45,47-48H,3-4,6,8-9,14-15,18,21-43H2,1-2H3,(H,50,51)/b7-5-,12-10-,13-11-,17-16-,20-19-
• InChIKey: YGBITPCTYRTJBY-REJVNYKHSA-N
• XLogP: 12.36
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.13
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate (CID 165327759) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate?

The InChIKey is YGBITPCTYRTJBY-REJVNYKHSA-N. The full InChI is InChI=1S/C46H83O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52-42-45(43-54-56(50,51)53-41-44(48)40-47)55-46(49)38-36-34-32-30-28-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,44-45,47-48H,3-4,6,8-9,14-15,18,21-43H2,1-2H3,(H,50,51)/b7-5-,12-10-,13-11-,17-16-,20-19-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate has a molecular weight of 811.13 g/mol, XLogP of 12.36, 42 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 165327759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).