N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide

C44H85NO3 — CID 138215628

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

N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide (PubChem CID 138215628) has the molecular formula C44H85NO3 and a molecular weight of 676.17 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide
• PubChem CID: 138215628
• Molecular Formula: C44H85NO3
• Molecular Weight: 676.17 g/mol
• Exact Mass: 675.65
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C44H85NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-43(47)42(41-46)45-44(48)40-38-36-34-32-29-14-12-10-8-6-4-2/h30-31,37,39,42-43,46-47H,3-29,32-36,38,40-41H2,1-2H3,(H,45,48)/b31-30+,39-37+
• InChIKey: MXRADKFSTZKQKT-JMLFXWLVSA-N
• XLogP: 13.24
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 39
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.17
LogP ≤ 5	13.24
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)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide (CID 138215628) is N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide.

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

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide is CCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCC.

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

The InChIKey is MXRADKFSTZKQKT-JMLFXWLVSA-N. The full InChI is InChI=1S/C44H85NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-43(47)42(41-46)45-44(48)40-38-36-34-32-29-14-12-10-8-6-4-2/h30-31,37,39,42-43,46-47H,3-29,32-36,38,40-41H2,1-2H3,(H,45,48)/b31-30+,39-37+.

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

N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide has a molecular weight of 676.17 g/mol, XLogP of 13.24, 39 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide is sourced from PubChem (CID 138215628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).