(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide

C52H101NO4 — CID 138216774

About (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide

(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide (PubChem CID 138216774) has the molecular formula C52H101NO4 and a molecular weight of 804.38 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide
• PubChem CID: 138216774
• Molecular Formula: C52H101NO4
• Molecular Weight: 804.38 g/mol
• Exact Mass: 803.77
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H101NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-49(55)47-52(57)53-50(48-54)51(56)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h26,28,44,46,49-51,54-56H,3-25,27,29-43,45,47-48H2,1-2H3,(H,53,57)/b28-26-,46-44+
• InChIKey: NBIQNPLAUNKJJE-CEXWBRHNSA-N
• XLogP: 15.33
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 47
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.38
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide (CID 138216774) is (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide?

The InChIKey is NBIQNPLAUNKJJE-CEXWBRHNSA-N. The full InChI is InChI=1S/C52H101NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-49(55)47-52(57)53-50(48-54)51(56)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h26,28,44,46,49-51,54-56H,3-25,27,29-43,45,47-48H2,1-2H3,(H,53,57)/b28-26-,46-44+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide?

(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide has a molecular weight of 804.38 g/mol, XLogP of 15.33, 47 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide is sourced from PubChem (CID 138216774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).