tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate

C38H46N2O4 — CID 21306162

About tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate

tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate (PubChem CID 21306162) has the molecular formula C38H46N2O4 and a molecular weight of 594.80 g/mol. Its IUPAC name is tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate
• PubChem CID: 21306162
• Molecular Formula: C38H46N2O4
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.35
• IUPAC Name: tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate
• SMILES: C#CC#CC#CC#CC#CC#CC#COC(=O)CCN1CCN(CCC(=O)OCCCCCCCCCCCCCC)CC1
• InChI: InChI=1S/C38H46N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-35-43-37(41)27-29-39-31-33-40(34-32-39)30-28-38(42)44-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h1H,4,6,8,10,12,14,16,18,20,22,24,26-34,36H2,2H3
• InChIKey: XZRVVRJSNFINJM-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate?

The IUPAC name of tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate (CID 21306162) is tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate.

What is the SMILES notation for tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate?

The canonical SMILES for tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate is C#CC#CC#CC#CC#CC#CC#COC(=O)CCN1CCN(CCC(=O)OCCCCCCCCCCCCCC)CC1.

What is the InChIKey of tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate?

The InChIKey is XZRVVRJSNFINJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-35-43-37(41)27-29-39-31-33-40(34-32-39)30-28-38(42)44-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h1H,4,6,8,10,12,14,16,18,20,22,24,26-34,36H2,2H3.

What are the key properties of tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate?

tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate has a molecular weight of 594.80 g/mol, XLogP of 4.78, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 21306162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).