[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C37H70NO7P — CID 138251882

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 138251882) has the molecular formula C37H70NO7P and a molecular weight of 671.94 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 138251882
• Molecular Formula: C37H70NO7P
• Molecular Weight: 671.94 g/mol
• Exact Mass: 671.49
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C37H70NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-37(39)45-36(35-44-46(40,41)43-33-31-38)34-42-32-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36H,3-4,6,8-10,12,14-16,19-35,38H2,1-2H3,(H,40,41)/b7-5-,13-11-,18-17-
• InChIKey: RGMZGWPGVRDSPT-SVNQLWEDSA-N
• XLogP: 10.30
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.94
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 138251882) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is RGMZGWPGVRDSPT-SVNQLWEDSA-N. The full InChI is InChI=1S/C37H70NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-37(39)45-36(35-44-46(40,41)43-33-31-38)34-42-32-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36H,3-4,6,8-10,12,14-16,19-35,38H2,1-2H3,(H,40,41)/b7-5-,13-11-,18-17-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 671.94 g/mol, XLogP of 10.30, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 138251882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).