(4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide

C42H73NO3 — CID 164510279

About (4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide

(4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide (PubChem CID 164510279) has the molecular formula C42H73NO3 and a molecular weight of 640.05 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide
• PubChem CID: 164510279
• Molecular Formula: C42H73NO3
• Molecular Weight: 640.05 g/mol
• Exact Mass: 639.56
• IUPAC Name: (4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H73NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-41(45)40(39-44)43-42(46)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h6,8,12,14,25,27-29,32,34-35,37,40-41,44-45H,3-5,7,9-11,13,15-24,26,30-31,33,36,38-39H2,1-2H3,(H,43,46)/b8-6-,14-12-,28-25-,29-27+,34-32-,37-35+
• InChIKey: ZZKUDKBOLZFROD-ZJRIDZFQSA-N
• XLogP: 11.56
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.05
LogP ≤ 5	11.56
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 (4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide?

The IUPAC name of (4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide (CID 164510279) is (4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide.

What is the SMILES notation for (4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide?

The canonical SMILES for (4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of (4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide?

The InChIKey is ZZKUDKBOLZFROD-ZJRIDZFQSA-N. The full InChI is InChI=1S/C42H73NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-41(45)40(39-44)43-42(46)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h6,8,12,14,25,27-29,32,34-35,37,40-41,44-45H,3-5,7,9-11,13,15-24,26,30-31,33,36,38-39H2,1-2H3,(H,43,46)/b8-6-,14-12-,28-25-,29-27+,34-32-,37-35+.

What are the key properties of (4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide?

(4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide has a molecular weight of 640.05 g/mol, XLogP of 11.56, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z,10Z,13Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]hexadeca-4,7,10,13-tetraenamide is sourced from PubChem (CID 164510279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).