[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate

C52H101NO5 — CID 164509024

About [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate

[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate (PubChem CID 164509024) has the molecular formula C52H101NO5 and a molecular weight of 820.38 g/mol. Its IUPAC name is [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate
• PubChem CID: 164509024
• Molecular Formula: C52H101NO5
• Molecular Weight: 820.38 g/mol
• Exact Mass: 819.77
• IUPAC Name: [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H101NO5/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-29-31-33-36-39-42-45-52(57)58-48(43-40-37-34-15-12-9-6-3)46-51(56)53-49(47-54)50(55)44-41-38-35-32-30-28-21-19-17-14-11-8-5-2/h22-23,48-50,54-55H,4-21,24-47H2,1-3H3,(H,53,56)/b23-22+
• InChIKey: ZWZZRIGYTWTZSV-GHVJWSGMSA-N
• XLogP: 15.35
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 47
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.38
LogP ≤ 5	15.35
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 [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate?

The IUPAC name of [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate (CID 164509024) is [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate.

What is the SMILES notation for [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate?

The canonical SMILES for [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate?

The InChIKey is ZWZZRIGYTWTZSV-GHVJWSGMSA-N. The full InChI is InChI=1S/C52H101NO5/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-29-31-33-36-39-42-45-52(57)58-48(43-40-37-34-15-12-9-6-3)46-51(56)53-49(47-54)50(55)44-41-38-35-32-30-28-21-19-17-14-11-8-5-2/h22-23,48-50,54-55H,4-21,24-47H2,1-3H3,(H,53,56)/b23-22+.

What are the key properties of [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate?

[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate has a molecular weight of 820.38 g/mol, XLogP of 15.35, 47 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate is sourced from PubChem (CID 164509024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).