[1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate

C43H84NO6P — CID 123884374

About [1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate

[1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate (PubChem CID 123884374) has the molecular formula C43H84NO6P and a molecular weight of 742.12 g/mol. Its IUPAC name is [1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate.

Molecular Properties

• Compound Name: [1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate
• PubChem CID: 123884374
• Molecular Formula: C43H84NO6P
• Molecular Weight: 742.12 g/mol
• Exact Mass: 741.60
• IUPAC Name: [1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate
• SMILES: C=P(OC)(OCCN)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C43H84NO6P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-47-40-42(41-49-51(4,46-3)48-39-37-44)50-43(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h20,22,35,38,42H,4-19,21,23-34,36-37,39-41,44H2,1-3H3
• InChIKey: HUWSFEGQUJAUSZ-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 89.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.12
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate?

The IUPAC name of [1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate (CID 123884374) is [1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate.

What is the SMILES notation for [1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate?

The canonical SMILES for [1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate is C=P(OC)(OCCN)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC.

What is the InChIKey of [1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate?

The InChIKey is HUWSFEGQUJAUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H84NO6P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-47-40-42(41-49-51(4,46-3)48-39-37-44)50-43(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h20,22,35,38,42H,4-19,21,23-34,36-37,39-41,44H2,1-3H3.

What are the key properties of [1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate?

[1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate has a molecular weight of 742.12 g/mol, XLogP of 13.17, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-aminoethoxy-methoxy-methylidene-λ5-phosphanyl)oxy-3-octadec-1-enoxypropan-2-yl] octadec-9-enoate is sourced from PubChem (CID 123884374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).