[30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate

C68H133NO5 — CID 138225069

About [30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate

[30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate (PubChem CID 138225069) has the molecular formula C68H133NO5 and a molecular weight of 1044.81 g/mol. Its IUPAC name is [30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate.

Molecular Properties

• Compound Name: [30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate
• PubChem CID: 138225069
• Molecular Formula: C68H133NO5
• Molecular Weight: 1044.81 g/mol
• Exact Mass: 1044.02
• IUPAC Name: [30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H133NO5/c1-3-5-7-9-11-13-15-17-32-36-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-37-34-30-28-26-24-22-20-19-21-23-25-27-29-31-35-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-38-33-18-16-14-12-10-8-6-4-2/h56,60,65-66,70-71H,3-55,57-59,61-64H2,1-2H3,(H,69,72)/b60-56+
• InChIKey: OBJMRYUYZNKISW-IRJUWRCJSA-N
• XLogP: 21.59
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 64
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.81
LogP ≤ 5	21.59
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 [30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate?

The IUPAC name of [30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate (CID 138225069) is [30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate.

What is the SMILES notation for [30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate?

The canonical SMILES for [30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate is CCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate?

The InChIKey is OBJMRYUYZNKISW-IRJUWRCJSA-N. The full InChI is InChI=1S/C68H133NO5/c1-3-5-7-9-11-13-15-17-32-36-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-37-34-30-28-26-24-22-20-19-21-23-25-27-29-31-35-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-38-33-18-16-14-12-10-8-6-4-2/h56,60,65-66,70-71H,3-55,57-59,61-64H2,1-2H3,(H,69,72)/b60-56+.

What are the key properties of [30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate?

[30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate has a molecular weight of 1044.81 g/mol, XLogP of 21.59, 64 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate is sourced from PubChem (CID 138225069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).