[(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

C63H119NO5 — CID 138120690

About [(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

[(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138120690) has the molecular formula C63H119NO5 and a molecular weight of 970.65 g/mol. Its IUPAC name is [(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 138120690
• Molecular Formula: C63H119NO5
• Molecular Weight: 970.65 g/mol
• Exact Mass: 969.91
• IUPAC Name: [(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H119NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-35-39-43-47-51-55-61(66)60(59-65)64-62(67)56-52-48-44-40-36-32-30-34-38-42-46-50-54-58-69-63(68)57-53-49-45-41-37-33-18-16-14-12-10-8-6-4-2/h10,12,16,18,32,36,60-61,65-66H,3-9,11,13-15,17,19-31,33-35,37-59H2,1-2H3,(H,64,67)/b12-10-,18-16-,36-32-
• InChIKey: APHGWHXXRGEFBH-MVAQYHFBSA-N
• XLogP: 19.19
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 57
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.65
LogP ≤ 5	19.19
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)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138120690) is [(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is APHGWHXXRGEFBH-MVAQYHFBSA-N. The full InChI is InChI=1S/C63H119NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-35-39-43-47-51-55-61(66)60(59-65)64-62(67)56-52-48-44-40-36-32-30-34-38-42-46-50-54-58-69-63(68)57-53-49-45-41-37-33-18-16-14-12-10-8-6-4-2/h10,12,16,18,32,36,60-61,65-66H,3-9,11,13-15,17,19-31,33-35,37-59H2,1-2H3,(H,64,67)/b12-10-,18-16-,36-32-.

What are the key properties of [(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 970.65 g/mol, XLogP of 19.19, 57 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138120690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).