(11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide

C49H89NO3 — CID 138258089

About (11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide

(11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide (PubChem CID 138258089) has the molecular formula C49H89NO3 and a molecular weight of 740.25 g/mol. Its IUPAC name is (11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide
• PubChem CID: 138258089
• Molecular Formula: C49H89NO3
• Molecular Weight: 740.25 g/mol
• Exact Mass: 739.68
• IUPAC Name: (11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H89NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-44-48(52)47(46-51)50-49(53)45-43-41-39-37-35-33-31-28-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,27,29,34,36,42,44,47-48,51-52H,3-11,13,15-17,19,21-26,28,30-33,35,37-41,43,45-46H2,1-2H3,(H,50,53)/b14-12-,20-18-,29-27+,36-34+,44-42+
• InChIKey: RZLMAUUWZWBDNE-YJHADBKGSA-N
• XLogP: 14.52
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.25
LogP ≤ 5	14.52
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,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide (CID 138258089) is (11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of (11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide?

The InChIKey is RZLMAUUWZWBDNE-YJHADBKGSA-N. The full InChI is InChI=1S/C49H89NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-44-48(52)47(46-51)50-49(53)45-43-41-39-37-35-33-31-28-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,27,29,34,36,42,44,47-48,51-52H,3-11,13,15-17,19,21-26,28,30-33,35,37-41,43,45-46H2,1-2H3,(H,50,53)/b14-12-,20-18-,29-27+,36-34+,44-42+.

What are the key properties of (11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide?

(11Z,14Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide has a molecular weight of 740.25 g/mol, XLogP of 14.52, 41 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,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]icosa-11,14-dienamide is sourced from PubChem (CID 138258089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).