N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide

C41H79NO4 — CID 138278667

About N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide

N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide (PubChem CID 138278667) has the molecular formula C41H79NO4 and a molecular weight of 650.09 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide
• PubChem CID: 138278667
• Molecular Formula: C41H79NO4
• Molecular Weight: 650.09 g/mol
• Exact Mass: 649.60
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H79NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-38(44)36-41(46)42-39(37-43)40(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h25,27,33,35,38-40,43-45H,3-24,26,28-32,34,36-37H2,1-2H3,(H,42,46)/b27-25+,35-33+
• InChIKey: VEXGSFDGFLSBIM-MXBGQREFSA-N
• XLogP: 11.04
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.09
LogP ≤ 5	11.04
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 N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide (CID 138278667) is N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide.

What is the SMILES notation for N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide?

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide is CCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide?

The InChIKey is VEXGSFDGFLSBIM-MXBGQREFSA-N. The full InChI is InChI=1S/C41H79NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-38(44)36-41(46)42-39(37-43)40(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h25,27,33,35,38-40,43-45H,3-24,26,28-32,34,36-37H2,1-2H3,(H,42,46)/b27-25+,35-33+.

What are the key properties of N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide?

N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide has a molecular weight of 650.09 g/mol, XLogP of 11.04, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxydocosanamide is sourced from PubChem (CID 138278667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).