[(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate

C72H137NO5 — CID 138128667

About [(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate

[(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138128667) has the molecular formula C72H137NO5 and a molecular weight of 1096.89 g/mol. Its IUPAC name is [(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138128667
• Molecular Formula: C72H137NO5
• Molecular Weight: 1096.89 g/mol
• Exact Mass: 1096.05
• IUPAC Name: [(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H137NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-30-33-36-40-44-48-52-56-60-64-70(75)69(68-74)73-71(76)65-61-57-53-49-45-41-37-34-31-28-26-29-32-35-39-43-47-51-55-59-63-67-78-72(77)66-62-58-54-50-46-42-38-20-18-16-14-12-10-8-6-4-2/h14,16,20,28,31,38,69-70,74-75H,3-13,15,17-19,21-27,29-30,32-37,39-68H2,1-2H3,(H,73,76)/b16-14-,31-28-,38-20-
• InChIKey: BOFOUSPWLAFJNG-LKOCOKPFSA-N
• XLogP: 22.70
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 66
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.89
LogP ≤ 5	22.70
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 [(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 138128667) is [(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is BOFOUSPWLAFJNG-LKOCOKPFSA-N. The full InChI is InChI=1S/C72H137NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-30-33-36-40-44-48-52-56-60-64-70(75)69(68-74)73-71(76)65-61-57-53-49-45-41-37-34-31-28-26-29-32-35-39-43-47-51-55-59-63-67-78-72(77)66-62-58-54-50-46-42-38-20-18-16-14-12-10-8-6-4-2/h14,16,20,28,31,38,69-70,74-75H,3-13,15,17-19,21-27,29-30,32-37,39-68H2,1-2H3,(H,73,76)/b16-14-,31-28-,38-20-.

What are the key properties of [(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate?

[(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 1096.89 g/mol, XLogP of 22.70, 66 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-24-(1,3-dihydroxynonacosan-2-ylamino)-24-oxotetracos-13-enyl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138128667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).