(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide

C44H85NO4 — CID 138155760

About (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide

(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide (PubChem CID 138155760) has the molecular formula C44H85NO4 and a molecular weight of 692.17 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide
• PubChem CID: 138155760
• Molecular Formula: C44H85NO4
• Molecular Weight: 692.17 g/mol
• Exact Mass: 691.65
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide
• SMILES: CCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C44H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-41(47)39-44(49)45-42(40-46)43(48)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h23-24,36,38,41-43,46-48H,3-22,25-35,37,39-40H2,1-2H3,(H,45,49)/b24-23-,38-36+
• InChIKey: FTWIJXPQRPDZAD-DTCGLEGBSA-N
• XLogP: 12.21
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 39
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.17
LogP ≤ 5	12.21
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-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide (CID 138155760) is (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide is CCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide?

The InChIKey is FTWIJXPQRPDZAD-DTCGLEGBSA-N. The full InChI is InChI=1S/C44H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-41(47)39-44(49)45-42(40-46)43(48)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h23-24,36,38,41-43,46-48H,3-22,25-35,37,39-40H2,1-2H3,(H,45,49)/b24-23-,38-36+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide?

(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide has a molecular weight of 692.17 g/mol, XLogP of 12.21, 39 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-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide is sourced from PubChem (CID 138155760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).