(Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide

C42H79NO4 — CID 138172982

About (Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide

(Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide (PubChem CID 138172982) has the molecular formula C42H79NO4 and a molecular weight of 662.10 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide
• PubChem CID: 138172982
• Molecular Formula: C42H79NO4
• Molecular Weight: 662.10 g/mol
• Exact Mass: 661.60
• IUPAC Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide
• SMILES: CCCCCC/C=C\CCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H79NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-40(45)42(47)39(38-44)43-41(46)37-35-33-31-28-12-10-8-6-4-2/h24-25,28-31,39-40,42,44-45,47H,3-23,26-27,32-38H2,1-2H3,(H,43,46)/b25-24+,30-29+,31-28-
• InChIKey: HVOFMJVMCKIVAZ-XVMGUBGDSA-N
• XLogP: 11.21
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.10
LogP ≤ 5	11.21
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-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide (CID 138172982) is (Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide is CCCCCC/C=C\CCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide?

The InChIKey is HVOFMJVMCKIVAZ-XVMGUBGDSA-N. The full InChI is InChI=1S/C42H79NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-40(45)42(47)39(38-44)43-41(46)37-35-33-31-28-12-10-8-6-4-2/h24-25,28-31,39-40,42,44-45,47H,3-23,26-27,32-38H2,1-2H3,(H,43,46)/b25-24+,30-29+,31-28-.

What are the key properties of (Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide?

(Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide has a molecular weight of 662.10 g/mol, XLogP of 11.21, 36 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-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide is sourced from PubChem (CID 138172982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).