(Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide

C49H93NO4 — CID 138144588

About (Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide

(Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide (PubChem CID 138144588) has the molecular formula C49H93NO4 and a molecular weight of 760.29 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide
• PubChem CID: 138144588
• Molecular Formula: C49H93NO4
• Molecular Weight: 760.29 g/mol
• Exact Mass: 759.71
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide
• SMILES: CCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H93NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-47(52)46(45-51)50-49(54)48(53)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h25,28,33,35,41,43,46-48,51-53H,3-24,26-27,29-32,34,36-40,42,44-45H2,1-2H3,(H,50,54)/b28-25-,35-33+,43-41+
• InChIKey: DLBAZNJUIMEEEQ-BEZOKMHJSA-N
• XLogP: 13.94
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.29
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 (Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide (CID 138144588) is (Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide is CCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide?

The InChIKey is DLBAZNJUIMEEEQ-BEZOKMHJSA-N. The full InChI is InChI=1S/C49H93NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-47(52)46(45-51)50-49(54)48(53)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h25,28,33,35,41,43,46-48,51-53H,3-24,26-27,29-32,34,36-40,42,44-45H2,1-2H3,(H,50,54)/b28-25-,35-33+,43-41+.

What are the key properties of (Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide?

(Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide has a molecular weight of 760.29 g/mol, XLogP of 13.94, 43 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide is sourced from PubChem (CID 138144588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).