N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide

C41H79NO4 — CID 138280878

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

N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide (PubChem CID 138280878) has the molecular formula C41H79NO4 and a molecular weight of 650.09 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide
• PubChem CID: 138280878
• Molecular Formula: C41H79NO4
• Molecular Weight: 650.09 g/mol
• Exact Mass: 649.60
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide
• SMILES: CCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCC
• InChI: InChI=1S/C41H79NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-39(44)38(37-43)42-41(46)40(45)36-34-32-30-27-14-12-10-8-6-4-2/h26,28,33,35,38-40,43-45H,3-25,27,29-32,34,36-37H2,1-2H3,(H,42,46)/b28-26+,35-33+
• InChIKey: VLNFHTIWCFGLJK-QVBSCIJISA-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-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide (CID 138280878) is N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide.

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

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide is CCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCC.

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

The InChIKey is VLNFHTIWCFGLJK-QVBSCIJISA-N. The full InChI is InChI=1S/C41H79NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-39(44)38(37-43)42-41(46)40(45)36-34-32-30-27-14-12-10-8-6-4-2/h26,28,33,35,38-40,43-45H,3-25,27,29-32,34,36-37H2,1-2H3,(H,42,46)/b28-26+,35-33+.

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

N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide 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-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide is sourced from PubChem (CID 138280878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).