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

C45H83NO3 — CID 138154636

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

(14Z,16Z)-N-[(4E,8E)-1,3-dihydroxytricosa-4,8-dien-2-yl]docosa-14,16-dienamide (PubChem CID 138154636) has the molecular formula C45H83NO3 and a molecular weight of 686.16 g/mol. Its IUPAC name is (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxytricosa-4,8-dien-2-yl]docosa-14,16-dienamide.

Molecular Properties

• Compound Name: (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxytricosa-4,8-dien-2-yl]docosa-14,16-dienamide
• PubChem CID: 138154636
• Molecular Formula: C45H83NO3
• Molecular Weight: 686.16 g/mol
• Exact Mass: 685.64
• IUPAC Name: (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxytricosa-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/CCCCCCCCCCCCCC
• InChI: InChI=1S/C45H83NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,15,17,30,32,38,40,43-44,47-48H,3-10,12,14,16,18-29,31,33-37,39,41-42H2,1-2H3,(H,46,49)/b13-11-,17-15-,32-30+,40-38+
• InChIKey: FQGCBUFMLMQDBL-YRUZQOLCSA-N
• XLogP: 13.18
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 38
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.16
LogP ≤ 5	13.18
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-dihydroxytricosa-4,8-dien-2-yl]docosa-14,16-dienamide?

The IUPAC name of (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxytricosa-4,8-dien-2-yl]docosa-14,16-dienamide (CID 138154636) is (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxytricosa-4,8-dien-2-yl]docosa-14,16-dienamide.

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

The canonical SMILES for (14Z,16Z)-N-[(4E,8E)-1,3-dihydroxytricosa-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/CCCCCCCCCCCCCC.

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

The InChIKey is FQGCBUFMLMQDBL-YRUZQOLCSA-N. The full InChI is InChI=1S/C45H83NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,15,17,30,32,38,40,43-44,47-48H,3-10,12,14,16,18-29,31,33-37,39,41-42H2,1-2H3,(H,46,49)/b13-11-,17-15-,32-30+,40-38+.

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

(14Z,16Z)-N-[(4E,8E)-1,3-dihydroxytricosa-4,8-dien-2-yl]docosa-14,16-dienamide has a molecular weight of 686.16 g/mol, XLogP of 13.18, 38 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-dihydroxytricosa-4,8-dien-2-yl]docosa-14,16-dienamide is sourced from PubChem (CID 138154636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).