[2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate

C35H68NO7P — CID 59889491

About [2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate

[2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate (PubChem CID 59889491) has the molecular formula C35H68NO7P and a molecular weight of 645.90 g/mol. Its IUPAC name is [2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate.

Molecular Properties

• Compound Name: [2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate
• PubChem CID: 59889491
• Molecular Formula: C35H68NO7P
• Molecular Weight: 645.90 g/mol
• Exact Mass: 645.47
• IUPAC Name: [2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate
• SMILES: C=CCOP(=O)(OCCC)OCC(CCCC(CCCCCCCC)OC(=O)CCCCCCCCCCCC)NC(C)=O
• InChI: InChI=1S/C35H68NO7P/c1-6-10-12-14-16-17-18-19-21-23-28-35(38)43-34(26-22-20-15-13-11-7-2)27-24-25-33(36-32(5)37)31-42-44(39,40-29-8-3)41-30-9-4/h8,33-34H,3,6-7,9-31H2,1-2,4-5H3,(H,36,37)
• InChIKey: HNLSHJBGHDMGBI-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.90
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	1
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 [2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate?

The IUPAC name of [2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate (CID 59889491) is [2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate.

What is the SMILES notation for [2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate?

The canonical SMILES for [2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate is C=CCOP(=O)(OCCC)OCC(CCCC(CCCCCCCC)OC(=O)CCCCCCCCCCCC)NC(C)=O.

What is the InChIKey of [2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate?

The InChIKey is HNLSHJBGHDMGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68NO7P/c1-6-10-12-14-16-17-18-19-21-23-28-35(38)43-34(26-22-20-15-13-11-7-2)27-24-25-33(36-32(5)37)31-42-44(39,40-29-8-3)41-30-9-4/h8,33-34H,3,6-7,9-31H2,1-2,4-5H3,(H,36,37).

What are the key properties of [2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate?

[2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate has a molecular weight of 645.90 g/mol, XLogP of 10.39, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetamido-1-[prop-2-enoxy(propoxy)phosphoryl]oxytetradecan-6-yl] tridecanoate is sourced from PubChem (CID 59889491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).