(11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide

C44H81NO3 — CID 138194172

About (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide

(11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide (PubChem CID 138194172) has the molecular formula C44H81NO3 and a molecular weight of 672.14 g/mol. Its IUPAC name is (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide
• PubChem CID: 138194172
• Molecular Formula: C44H81NO3
• Molecular Weight: 672.14 g/mol
• Exact Mass: 671.62
• IUPAC Name: (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H81NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-43(47)42(41-46)45-44(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,29,31,37,39,42-43,46-47H,3-11,13,15-17,19,21-28,30,32-36,38,40-41H2,1-2H3,(H,45,48)/b14-12-,20-18-,31-29+,39-37+
• InChIKey: KJEXWRZYHJPZIC-SZORZTGHSA-N
• XLogP: 12.79
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 37
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.14
LogP ≤ 5	12.79
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 (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide (CID 138194172) is (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide?

The InChIKey is KJEXWRZYHJPZIC-SZORZTGHSA-N. The full InChI is InChI=1S/C44H81NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-43(47)42(41-46)45-44(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,29,31,37,39,42-43,46-47H,3-11,13,15-17,19,21-28,30,32-36,38,40-41H2,1-2H3,(H,45,48)/b14-12-,20-18-,31-29+,39-37+.

What are the key properties of (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide?

(11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide has a molecular weight of 672.14 g/mol, XLogP of 12.79, 37 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]icosa-11,14-dienamide is sourced from PubChem (CID 138194172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).