[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate

C50H97NO5 — CID 164501331

About [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate

[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate (PubChem CID 164501331) has the molecular formula C50H97NO5 and a molecular weight of 792.33 g/mol. Its IUPAC name is [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate.

Molecular Properties

• Compound Name: [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate
• PubChem CID: 164501331
• Molecular Formula: C50H97NO5
• Molecular Weight: 792.33 g/mol
• Exact Mass: 791.74
• IUPAC Name: [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate
• SMILES: CCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H97NO5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-48(53)47(45-52)51-49(54)44-46(41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)56-50(55)43-40-37-34-31-21-18-15-12-9-6-3/h12,15,46-48,52-53H,4-11,13-14,16-45H2,1-3H3,(H,51,54)/b15-12-
• InChIKey: ZHZLUESTLDAJLL-QINSGFPZSA-N
• XLogP: 14.57
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 45
• 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 [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate?

The IUPAC name of [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate (CID 164501331) is [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate.

What is the SMILES notation for [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate?

The canonical SMILES for [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate is CCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate?

The InChIKey is ZHZLUESTLDAJLL-QINSGFPZSA-N. The full InChI is InChI=1S/C50H97NO5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-48(53)47(45-52)51-49(54)44-46(41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)56-50(55)43-40-37-34-31-21-18-15-12-9-6-3/h12,15,46-48,52-53H,4-11,13-14,16-45H2,1-3H3,(H,51,54)/b15-12-.

What are the key properties of [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate?

[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate has a molecular weight of 792.33 g/mol, XLogP of 14.57, 45 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate is sourced from PubChem (CID 164501331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).