(Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide

C44H81NO3 — CID 138166412

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide (PubChem CID 138166412) has the molecular formula C44H81NO3 and a molecular weight of 672.14 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide
• PubChem CID: 138166412
• Molecular Formula: C44H81NO3
• Molecular Weight: 672.14 g/mol
• Exact Mass: 671.62
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide
• SMILES: CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCCC
• InChI: InChI=1S/C44H81NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h14,16,23-24,29,31,37,39,42-43,46-47H,3-13,15,17-22,25-28,30,32-36,38,40-41H2,1-2H3,(H,45,48)/b16-14+,24-23-,31-29+,39-37+
• InChIKey: HBCOZIKWSXDGJB-QTODZQBSSA-N
• XLogP: 12.79
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 37
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.14
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide (CID 138166412) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide is CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide?

The InChIKey is HBCOZIKWSXDGJB-QTODZQBSSA-N. The full InChI is InChI=1S/C44H81NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h14,16,23-24,29,31,37,39,42-43,46-47H,3-13,15,17-22,25-28,30,32-36,38,40-41H2,1-2H3,(H,45,48)/b16-14+,24-23-,31-29+,39-37+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide?

(Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide has a molecular weight of 672.14 g/mol, XLogP of 12.79, 37 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]pentacos-11-enamide is sourced from PubChem (CID 138166412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).