[15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate

C50H97NO5 — CID 138271925

About [15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate

[15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate (PubChem CID 138271925) has the molecular formula C50H97NO5 and a molecular weight of 792.33 g/mol. Its IUPAC name is [15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate.

Molecular Properties

• Compound Name: [15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate
• PubChem CID: 138271925
• Molecular Formula: C50H97NO5
• Molecular Weight: 792.33 g/mol
• Exact Mass: 791.74
• IUPAC Name: [15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate
• SMILES: CCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H97NO5/c1-3-5-7-9-11-13-15-16-17-18-19-24-28-32-36-40-44-50(55)56-45-41-37-33-29-25-21-20-23-27-31-35-39-43-49(54)51-47(46-52)48(53)42-38-34-30-26-22-14-12-10-8-6-4-2/h38,42,47-48,52-53H,3-37,39-41,43-46H2,1-2H3,(H,51,54)/b42-38+
• InChIKey: UJVXIVBVSNMDLV-WUHPQKATSA-N
• XLogP: 14.57
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 46
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.33
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate?

The IUPAC name of [15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate (CID 138271925) is [15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate.

What is the SMILES notation for [15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate?

The canonical SMILES for [15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate is CCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate?

The InChIKey is UJVXIVBVSNMDLV-WUHPQKATSA-N. The full InChI is InChI=1S/C50H97NO5/c1-3-5-7-9-11-13-15-16-17-18-19-24-28-32-36-40-44-50(55)56-45-41-37-33-29-25-21-20-23-27-31-35-39-43-49(54)51-47(46-52)48(53)42-38-34-30-26-22-14-12-10-8-6-4-2/h38,42,47-48,52-53H,3-37,39-41,43-46H2,1-2H3,(H,51,54)/b42-38+.

What are the key properties of [15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate?

[15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate has a molecular weight of 792.33 g/mol, XLogP of 14.57, 46 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate is sourced from PubChem (CID 138271925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).