(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide

C40H73NO4 — CID 138123220

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide (PubChem CID 138123220) has the molecular formula C40H73NO4 and a molecular weight of 632.03 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide
• PubChem CID: 138123220
• Molecular Formula: C40H73NO4
• Molecular Weight: 632.03 g/mol
• Exact Mass: 631.55
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide
• SMILES: CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C40H73NO4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(43)37(36-42)41-40(45)39(44)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19-20,23-24,26,32,34,37-39,42-44H,3-16,18,21-22,25,27-31,33,35-36H2,1-2H3,(H,41,45)/b19-17+,23-20-,26-24+,34-32+
• InChIKey: AXFALWTYXOBKNF-RNUUQZDOSA-N
• XLogP: 10.20
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.03
LogP ≤ 5	10.20
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,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide (CID 138123220) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide is CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide?

The InChIKey is AXFALWTYXOBKNF-RNUUQZDOSA-N. The full InChI is InChI=1S/C40H73NO4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(43)37(36-42)41-40(45)39(44)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19-20,23-24,26,32,34,37-39,42-44H,3-16,18,21-22,25,27-31,33,35-36H2,1-2H3,(H,41,45)/b19-17+,23-20-,26-24+,34-32+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide?

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide has a molecular weight of 632.03 g/mol, XLogP of 10.20, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-2-hydroxynonadec-9-enamide is sourced from PubChem (CID 138123220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).