(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide

C52H99NO4 — CID 138151787

About (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide

(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide (PubChem CID 138151787) has the molecular formula C52H99NO4 and a molecular weight of 802.37 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide
• PubChem CID: 138151787
• Molecular Formula: C52H99NO4
• Molecular Weight: 802.37 g/mol
• Exact Mass: 801.76
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H99NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-50(55)49(48-54)53-52(57)51(56)47-45-43-41-39-37-35-33-30-22-20-18-16-14-12-10-8-6-4-2/h22,30,36,38,44,46,49-51,54-56H,3-21,23-29,31-35,37,39-43,45,47-48H2,1-2H3,(H,53,57)/b30-22-,38-36+,46-44+
• InChIKey: FHFGBZXNUOIKIE-NPGMTFCTSA-N
• XLogP: 15.11
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 46
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.37
LogP ≤ 5	15.11
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-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide (CID 138151787) is (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide is CCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide?

The InChIKey is FHFGBZXNUOIKIE-NPGMTFCTSA-N. The full InChI is InChI=1S/C52H99NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-50(55)49(48-54)53-52(57)51(56)47-45-43-41-39-37-35-33-30-22-20-18-16-14-12-10-8-6-4-2/h22,30,36,38,44,46,49-51,54-56H,3-21,23-29,31-35,37,39-43,45,47-48H2,1-2H3,(H,53,57)/b30-22-,38-36+,46-44+.

What are the key properties of (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide?

(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide has a molecular weight of 802.37 g/mol, XLogP of 15.11, 46 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide is sourced from PubChem (CID 138151787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).