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

C37H74NO7P — CID 138315931

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] octadecanoate (PubChem CID 138315931) has the molecular formula C37H74NO7P and a molecular weight of 675.97 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] octadecanoate
• PubChem CID: 138315931
• Molecular Formula: C37H74NO7P
• Molecular Weight: 675.97 g/mol
• Exact Mass: 675.52
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] octadecanoate
• SMILES: CCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C37H74NO7P/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/h10,12,36H,3-9,11,13-35,38H2,1-2H3,(H,40,41)/b12-10-
• InChIKey: ZQOWNZOYBZDLBN-BENRWUELSA-N
• XLogP: 10.75
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.97
LogP ≤ 5	10.75
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] octadecanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] octadecanoate (CID 138315931) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] octadecanoate.

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

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

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

The InChIKey is ZQOWNZOYBZDLBN-BENRWUELSA-N. The full InChI is InChI=1S/C37H74NO7P/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/h10,12,36H,3-9,11,13-35,38H2,1-2H3,(H,40,41)/b12-10-.

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] octadecanoate has a molecular weight of 675.97 g/mol, XLogP of 10.75, 37 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] octadecanoate is sourced from PubChem (CID 138315931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).