(Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide

C45H85NO4 — CID 138307577

About (Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide

(Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide (PubChem CID 138307577) has the molecular formula C45H85NO4 and a molecular weight of 704.18 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide
• PubChem CID: 138307577
• Molecular Formula: C45H85NO4
• Molecular Weight: 704.18 g/mol
• Exact Mass: 703.65
• IUPAC Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C45H85NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-43(48)45(50)42(41-47)46-44(49)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h20,24-26,31,33,42-43,45,47-48,50H,3-19,21-23,27-30,32,34-41H2,1-2H3,(H,46,49)/b25-24+,26-20-,33-31+
• InChIKey: YQTKBEUIJMFBPK-KRUVVQAZSA-N
• XLogP: 12.38
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.18
LogP ≤ 5	12.38
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-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide (CID 138307577) is (Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide is CCCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide?

The InChIKey is YQTKBEUIJMFBPK-KRUVVQAZSA-N. The full InChI is InChI=1S/C45H85NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-43(48)45(50)42(41-47)46-44(49)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h20,24-26,31,33,42-43,45,47-48,50H,3-19,21-23,27-30,32,34-41H2,1-2H3,(H,46,49)/b25-24+,26-20-,33-31+.

What are the key properties of (Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide?

(Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide has a molecular weight of 704.18 g/mol, XLogP of 12.38, 39 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(8E,12E)-1,3,4-trihydroxyhexacosa-8,12-dien-2-yl]nonadec-9-enamide is sourced from PubChem (CID 138307577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).