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

C47H89NO3 — CID 138292282

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

N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]triacontanamide (PubChem CID 138292282) has the molecular formula C47H89NO3 and a molecular weight of 716.23 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]triacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]triacontanamide
• PubChem CID: 138292282
• Molecular Formula: C47H89NO3
• Molecular Weight: 716.23 g/mol
• Exact Mass: 715.68
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]triacontanamide
• SMILES: CCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(51)48-45(44-49)46(50)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h10,12,32,34,40,42,45-46,49-50H,3-9,11,13-31,33,35-39,41,43-44H2,1-2H3,(H,48,51)/b12-10+,34-32+,42-40+
• InChIKey: WVNICRPYXJGPNS-SIFTXFBWSA-N
• XLogP: 14.19
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 41
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.23
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-dihydroxyheptadeca-4,8,12-trien-2-yl]triacontanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]triacontanamide (CID 138292282) is N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]triacontanamide.

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

The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]triacontanamide is CCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is WVNICRPYXJGPNS-SIFTXFBWSA-N. The full InChI is InChI=1S/C47H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(51)48-45(44-49)46(50)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h10,12,32,34,40,42,45-46,49-50H,3-9,11,13-31,33,35-39,41,43-44H2,1-2H3,(H,48,51)/b12-10+,34-32+,42-40+.

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

N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]triacontanamide has a molecular weight of 716.23 g/mol, XLogP of 14.19, 41 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]triacontanamide is sourced from PubChem (CID 138292282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).