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

C42H79NO4 — CID 138121300

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

N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide (PubChem CID 138121300) has the molecular formula C42H79NO4 and a molecular weight of 662.10 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide
• PubChem CID: 138121300
• Molecular Formula: C42H79NO4
• Molecular Weight: 662.10 g/mol
• Exact Mass: 661.60
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCC
• InChI: InChI=1S/C42H79NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-40(45)39(38-44)43-42(47)41(46)37-35-33-30-12-10-8-6-4-2/h24-25,28-29,34,36,39-41,44-46H,3-23,26-27,30-33,35,37-38H2,1-2H3,(H,43,47)/b25-24+,29-28+,36-34+
• InChIKey: ARGXQCPDZFYRJG-MPUXEKCJSA-N
• XLogP: 11.21
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.10
LogP ≤ 5	11.21
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-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide (CID 138121300) is N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide.

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

The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide is CCCCCCCCCCCCCCCCC/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-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide?

The InChIKey is ARGXQCPDZFYRJG-MPUXEKCJSA-N. The full InChI is InChI=1S/C42H79NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-40(45)39(38-44)43-42(47)41(46)37-35-33-30-12-10-8-6-4-2/h24-25,28-29,34,36,39-41,44-46H,3-23,26-27,30-33,35,37-38H2,1-2H3,(H,43,47)/b25-24+,29-28+,36-34+.

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

N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide has a molecular weight of 662.10 g/mol, XLogP of 11.21, 36 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-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide is sourced from PubChem (CID 138121300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).