(Z)-N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide

C38H73NO4 — CID 138231958

About (Z)-N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide

(Z)-N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide (PubChem CID 138231958) has the molecular formula C38H73NO4 and a molecular weight of 608.01 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide
• PubChem CID: 138231958
• Molecular Formula: C38H73NO4
• Molecular Weight: 608.01 g/mol
• Exact Mass: 607.55
• IUPAC Name: (Z)-N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide
• SMILES: CCCCCC/C=C\CCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H73NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-26-28-30-32-36(41)38(43)35(34-40)39-37(42)33-31-29-27-24-12-10-8-6-4-2/h24-27,35-36,38,40-41,43H,3-23,28-34H2,1-2H3,(H,39,42)/b26-25+,27-24-
• InChIKey: OWTWHFYVWMQOLQ-KSAYQIDKSA-N
• XLogP: 9.87
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.01
LogP ≤ 5	9.87
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-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide?

The IUPAC name of (Z)-N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide (CID 138231958) is (Z)-N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide.

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

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

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

The InChIKey is OWTWHFYVWMQOLQ-KSAYQIDKSA-N. The full InChI is InChI=1S/C38H73NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-26-28-30-32-36(41)38(43)35(34-40)39-37(42)33-31-29-27-24-12-10-8-6-4-2/h24-27,35-36,38,40-41,43H,3-23,28-34H2,1-2H3,(H,39,42)/b26-25+,27-24-.

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

(Z)-N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide has a molecular weight of 608.01 g/mol, XLogP of 9.87, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide is sourced from PubChem (CID 138231958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).