(14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide

C48H89NO3 — CID 138249412

About (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide

(14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide (PubChem CID 138249412) has the molecular formula C48H89NO3 and a molecular weight of 728.24 g/mol. Its IUPAC name is (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide.

Molecular Properties

• Compound Name: (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide
• PubChem CID: 138249412
• Molecular Formula: C48H89NO3
• Molecular Weight: 728.24 g/mol
• Exact Mass: 727.68
• IUPAC Name: (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H89NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-47(51)46(45-50)49-48(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,33,35,41,43,46-47,50-51H,3-11,13,15,17,19-32,34,36-40,42,44-45H2,1-2H3,(H,49,52)/b14-12-,18-16-,35-33+,43-41+
• InChIKey: QYXYMXXSBNLRNU-BDXNKCHTSA-N
• XLogP: 14.35
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 41
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.24
LogP ≤ 5	14.35
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide?

The IUPAC name of (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide (CID 138249412) is (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide.

What is the SMILES notation for (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide?

The canonical SMILES for (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide?

The InChIKey is QYXYMXXSBNLRNU-BDXNKCHTSA-N. The full InChI is InChI=1S/C48H89NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-47(51)46(45-50)49-48(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,33,35,41,43,46-47,50-51H,3-11,13,15,17,19-32,34,36-40,42,44-45H2,1-2H3,(H,49,52)/b14-12-,18-16-,35-33+,43-41+.

What are the key properties of (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide?

(14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide has a molecular weight of 728.24 g/mol, XLogP of 14.35, 41 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]docosa-14,16-dienamide is sourced from PubChem (CID 138249412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).