[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate

C37H72NO7P — CID 138138128

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate (PubChem CID 138138128) has the molecular formula C37H72NO7P and a molecular weight of 673.96 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 138138128
• Molecular Formula: C37H72NO7P
• Molecular Weight: 673.96 g/mol
• Exact Mass: 673.50
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C37H72NO7P/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/h10,12,17-18,36H,3-9,11,13-16,19-35,38H2,1-2H3,(H,40,41)/b12-10-,18-17-
• InChIKey: CRLWWMHRHXOCBK-OANVVFKNSA-N
• XLogP: 10.52
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.96
LogP ≤ 5	10.52
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-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate (CID 138138128) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate is CCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is CRLWWMHRHXOCBK-OANVVFKNSA-N. The full InChI is InChI=1S/C37H72NO7P/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/h10,12,17-18,36H,3-9,11,13-16,19-35,38H2,1-2H3,(H,40,41)/b12-10-,18-17-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 673.96 g/mol, XLogP of 10.52, 36 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-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 138138128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).