(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide

C60H117NO4 — CID 138148878

About (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide

(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide (PubChem CID 138148878) has the molecular formula C60H117NO4 and a molecular weight of 916.60 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide
• PubChem CID: 138148878
• Molecular Formula: C60H117NO4
• Molecular Weight: 916.60 g/mol
• Exact Mass: 915.90
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide
• SMILES: CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H117NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-57(63)55-60(65)61-58(56-62)59(64)54-52-50-48-46-44-42-40-37-20-18-16-14-12-10-8-6-4-2/h27-28,52,54,57-59,62-64H,3-26,29-51,53,55-56H2,1-2H3,(H,61,65)/b28-27-,54-52+
• InChIKey: DYOWUYXCOKBPQC-YZPSGXARSA-N
• XLogP: 18.45
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 55
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.60
LogP ≤ 5	18.45
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-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide (CID 138148878) is (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide is CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide?

The InChIKey is DYOWUYXCOKBPQC-YZPSGXARSA-N. The full InChI is InChI=1S/C60H117NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-57(63)55-60(65)61-58(56-62)59(64)54-52-50-48-46-44-42-40-37-20-18-16-14-12-10-8-6-4-2/h27-28,52,54,57-59,62-64H,3-26,29-51,53,55-56H2,1-2H3,(H,61,65)/b28-27-,54-52+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide?

(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide has a molecular weight of 916.60 g/mol, XLogP of 18.45, 55 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-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide is sourced from PubChem (CID 138148878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).