[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

C43H78NO8P — CID 164501257

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (PubChem CID 164501257) has the molecular formula C43H78NO8P and a molecular weight of 768.07 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• PubChem CID: 164501257
• Molecular Formula: C43H78NO8P
• Molecular Weight: 768.07 g/mol
• Exact Mass: 767.55
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h10,12,15-16,18-19,21-22,41H,3-9,11,13-14,17,20,23-40,44H2,1-2H3,(H,47,48)/b12-10-,16-15-,19-18-,22-21-
• InChIKey: ZHWCPIFGSRWNBW-QYZYPKEXSA-N
• XLogP: 11.94
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.07
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	2
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-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (CID 164501257) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The InChIKey is ZHWCPIFGSRWNBW-QYZYPKEXSA-N. The full InChI is InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h10,12,15-16,18-19,21-22,41H,3-9,11,13-14,17,20,23-40,44H2,1-2H3,(H,47,48)/b12-10-,16-15-,19-18-,22-21-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate has a molecular weight of 768.07 g/mol, XLogP of 11.94, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is sourced from PubChem (CID 164501257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).