[13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate

C53H103NO5 — CID 138177670

About [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate

[13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate (PubChem CID 138177670) has the molecular formula C53H103NO5 and a molecular weight of 834.41 g/mol. Its IUPAC name is [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate.

Molecular Properties

• Compound Name: [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate
• PubChem CID: 138177670
• Molecular Formula: C53H103NO5
• Molecular Weight: 834.41 g/mol
• Exact Mass: 833.78
• IUPAC Name: [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C53H103NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-29-33-37-41-45-51(56)50(49-55)54-52(57)46-42-38-34-30-27-28-32-36-40-44-48-59-53(58)47-43-39-35-31-26-16-14-12-10-8-6-4-2/h41,45,50-51,55-56H,3-40,42-44,46-49H2,1-2H3,(H,54,57)/b45-41+
• InChIKey: IKCBQOBGBWPQAI-LYMKOHMFSA-N
• XLogP: 15.74
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 49
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.41
LogP ≤ 5	15.74
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 [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate?

The IUPAC name of [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate (CID 138177670) is [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate.

What is the SMILES notation for [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate?

The canonical SMILES for [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate is CCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate?

The InChIKey is IKCBQOBGBWPQAI-LYMKOHMFSA-N. The full InChI is InChI=1S/C53H103NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-29-33-37-41-45-51(56)50(49-55)54-52(57)46-42-38-34-30-27-28-32-36-40-44-48-59-53(58)47-43-39-35-31-26-16-14-12-10-8-6-4-2/h41,45,50-51,55-56H,3-40,42-44,46-49H2,1-2H3,(H,54,57)/b45-41+.

What are the key properties of [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate?

[13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate has a molecular weight of 834.41 g/mol, XLogP of 15.74, 49 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate is sourced from PubChem (CID 138177670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).