[(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

C83H159NO5 — CID 138228228

About [(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

[(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138228228) has the molecular formula C83H159NO5 and a molecular weight of 1251.19 g/mol. Its IUPAC name is [(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 138228228
• Molecular Formula: C83H159NO5
• Molecular Weight: 1251.19 g/mol
• Exact Mass: 1250.22
• IUPAC Name: [(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C83H159NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-33-36-39-42-45-48-51-55-59-63-67-71-75-81(86)80(79-85)84-82(87)76-72-68-64-60-56-52-49-46-43-40-37-34-31-29-27-25-24-26-28-30-32-35-38-41-44-47-50-54-58-62-66-70-74-78-89-83(88)77-73-69-65-61-57-53-18-16-14-12-10-8-6-4-2/h10,12,16,18,28,30,80-81,85-86H,3-9,11,13-15,17,19-27,29,31-79H2,1-2H3,(H,84,87)/b12-10-,18-16-,30-28-
• InChIKey: OLDIHMRDYYHYRL-DWJXDZBKSA-N
• XLogP: 26.99
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 77
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.19
LogP ≤ 5	26.99
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)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138228228) is [(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is OLDIHMRDYYHYRL-DWJXDZBKSA-N. The full InChI is InChI=1S/C83H159NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-33-36-39-42-45-48-51-55-59-63-67-71-75-81(86)80(79-85)84-82(87)76-72-68-64-60-56-52-49-46-43-40-37-34-31-29-27-25-24-26-28-30-32-35-38-41-44-47-50-54-58-62-66-70-74-78-89-83(88)77-73-69-65-61-57-53-18-16-14-12-10-8-6-4-2/h10,12,16,18,28,30,80-81,85-86H,3-9,11,13-15,17,19-27,29,31-79H2,1-2H3,(H,84,87)/b12-10-,18-16-,30-28-.

What are the key properties of [(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 1251.19 g/mol, XLogP of 26.99, 77 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138228228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).