(Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide

C41H77NO4 — CID 138163624

About (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide

(Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide (PubChem CID 138163624) has the molecular formula C41H77NO4 and a molecular weight of 648.07 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide
• PubChem CID: 138163624
• Molecular Formula: C41H77NO4
• Molecular Weight: 648.07 g/mol
• Exact Mass: 647.59
• IUPAC Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide
• SMILES: CCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C41H77NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(45)42-38(37-43)41(46)39(44)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,20-21,27,29,38-39,41,43-44,46H,3-11,13,15-19,22-26,28,30-37H2,1-2H3,(H,42,45)/b14-12+,21-20-,29-27+
• InChIKey: GSFRSUIDMSAZIG-WVJDEGQXSA-N
• XLogP: 10.82
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.07
LogP ≤ 5	10.82
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-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide (CID 138163624) is (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide is CCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide?

The InChIKey is GSFRSUIDMSAZIG-WVJDEGQXSA-N. The full InChI is InChI=1S/C41H77NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(45)42-38(37-43)41(46)39(44)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,20-21,27,29,38-39,41,43-44,46H,3-11,13,15-19,22-26,28,30-37H2,1-2H3,(H,42,45)/b14-12+,21-20-,29-27+.

What are the key properties of (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide?

(Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide has a molecular weight of 648.07 g/mol, XLogP of 10.82, 35 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-trihydroxyoctadeca-8,12-dien-2-yl]tricos-11-enamide is sourced from PubChem (CID 138163624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).