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

C45H85NO3 — CID 138173378

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

(Z)-N-[(4E,8E)-1,3-dihydroxypentacosa-4,8-dien-2-yl]icos-11-enamide (PubChem CID 138173378) has the molecular formula C45H85NO3 and a molecular weight of 688.18 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxypentacosa-4,8-dien-2-yl]icos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxypentacosa-4,8-dien-2-yl]icos-11-enamide
• PubChem CID: 138173378
• Molecular Formula: C45H85NO3
• Molecular Weight: 688.18 g/mol
• Exact Mass: 687.65
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxypentacosa-4,8-dien-2-yl]icos-11-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H85NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-44(48)43(42-47)46-45(49)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h18,20,30,32,38,40,43-44,47-48H,3-17,19,21-29,31,33-37,39,41-42H2,1-2H3,(H,46,49)/b20-18-,32-30+,40-38+
• InChIKey: HWRGHAWHNMSGMG-QSPDVDKQSA-N
• XLogP: 13.41
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 39
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.18
LogP ≤ 5	13.41
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 (Z)-N-[(4E,8E)-1,3-dihydroxypentacosa-4,8-dien-2-yl]icos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxypentacosa-4,8-dien-2-yl]icos-11-enamide (CID 138173378) is (Z)-N-[(4E,8E)-1,3-dihydroxypentacosa-4,8-dien-2-yl]icos-11-enamide.

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

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxypentacosa-4,8-dien-2-yl]icos-11-enamide is CCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

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

The InChIKey is HWRGHAWHNMSGMG-QSPDVDKQSA-N. The full InChI is InChI=1S/C45H85NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-44(48)43(42-47)46-45(49)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h18,20,30,32,38,40,43-44,47-48H,3-17,19,21-29,31,33-37,39,41-42H2,1-2H3,(H,46,49)/b20-18-,32-30+,40-38+.

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

(Z)-N-[(4E,8E)-1,3-dihydroxypentacosa-4,8-dien-2-yl]icos-11-enamide has a molecular weight of 688.18 g/mol, XLogP of 13.41, 39 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1,3-dihydroxypentacosa-4,8-dien-2-yl]icos-11-enamide is sourced from PubChem (CID 138173378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).