N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide

C39H73NO4 — CID 138175897

About N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide

N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide (PubChem CID 138175897) has the molecular formula C39H73NO4 and a molecular weight of 620.02 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide
• PubChem CID: 138175897
• Molecular Formula: C39H73NO4
• Molecular Weight: 620.02 g/mol
• Exact Mass: 619.55
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide
• SMILES: CCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCC
• InChI: InChI=1S/C39H73NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-37(42)36(35-41)40-39(44)38(43)34-32-30-27-12-10-8-6-4-2/h21-22,25-26,31,33,36-38,41-43H,3-20,23-24,27-30,32,34-35H2,1-2H3,(H,40,44)/b22-21+,26-25+,33-31+
• InChIKey: IELIPQMXFDFVDT-CICBEXKCSA-N
• XLogP: 10.04
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.02
LogP ≤ 5	10.04
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,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide (CID 138175897) is N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide.

What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide?

The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide is CCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCC.

What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide?

The InChIKey is IELIPQMXFDFVDT-CICBEXKCSA-N. The full InChI is InChI=1S/C39H73NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-37(42)36(35-41)40-39(44)38(43)34-32-30-27-12-10-8-6-4-2/h21-22,25-26,31,33,36-38,41-43H,3-20,23-24,27-30,32,34-35H2,1-2H3,(H,40,44)/b22-21+,26-25+,33-31+.

What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide?

N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide has a molecular weight of 620.02 g/mol, XLogP of 10.04, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-2-hydroxydodecanamide is sourced from PubChem (CID 138175897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).