[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate

C36H62NO8P — CID 138257361

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate (PubChem CID 138257361) has the molecular formula C36H62NO8P and a molecular weight of 667.87 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
• PubChem CID: 138257361
• Molecular Formula: C36H62NO8P
• Molecular Weight: 667.87 g/mol
• Exact Mass: 667.42
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C36H62NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17,19,23,25,34H,3-4,6,8-10,15-16,18,20-22,24,26-33,37H2,1-2H3,(H,40,41)/b7-5-,13-11-,14-12-,19-17-,25-23-
• InChIKey: RXJTUFHBADEYHC-HASPCXGNSA-N
• XLogP: 8.99
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.87
LogP ≤ 5	8.99
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)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate (CID 138257361) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The InChIKey is RXJTUFHBADEYHC-HASPCXGNSA-N. The full InChI is InChI=1S/C36H62NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17,19,23,25,34H,3-4,6,8-10,15-16,18,20-22,24,26-33,37H2,1-2H3,(H,40,41)/b7-5-,13-11-,14-12-,19-17-,25-23-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate has a molecular weight of 667.87 g/mol, XLogP of 8.99, 31 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)-pentadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate is sourced from PubChem (CID 138257361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).