[1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

C44H77O8P — CID 138184128

About [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

[1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (PubChem CID 138184128) has the molecular formula C44H77O8P and a molecular weight of 765.07 g/mol. Its IUPAC name is [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

Molecular Properties

• Compound Name: [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• PubChem CID: 138184128
• Molecular Formula: C44H77O8P
• Molecular Weight: 765.07 g/mol
• Exact Mass: 764.54
• IUPAC Name: [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C44H77O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49-3)40-50-43(45)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-19,21-22,42H,4-5,7,9-11,13,16,20,23-41H2,1-3H3,(H,47,48)/b8-6-,14-12-,17-15-,19-18-,22-21-
• InChIKey: JDZGCSQDGABJPB-KBMNGHQKSA-N
• XLogP: 13.17
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.07
LogP ≤ 5	13.17
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-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The IUPAC name of [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (CID 138184128) is [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

What is the SMILES notation for [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The canonical SMILES for [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The InChIKey is JDZGCSQDGABJPB-KBMNGHQKSA-N. The full InChI is InChI=1S/C44H77O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49-3)40-50-43(45)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-19,21-22,42H,4-5,7,9-11,13,16,20,23-41H2,1-3H3,(H,47,48)/b8-6-,14-12-,17-15-,19-18-,22-21-.

What are the key properties of [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

[1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate has a molecular weight of 765.07 g/mol, XLogP of 13.17, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is sourced from PubChem (CID 138184128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).