(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide

C38H69NO4 — CID 138137314

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide (PubChem CID 138137314) has the molecular formula C38H69NO4 and a molecular weight of 603.97 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide
• PubChem CID: 138137314
• Molecular Formula: C38H69NO4
• Molecular Weight: 603.97 g/mol
• Exact Mass: 603.52
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide
• SMILES: CCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C38H69NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-35(41)33-38(43)39-36(34-40)37(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h8,10,18-19,21,24,30,32,35-37,40-42H,3-7,9,11-17,20,22-23,25-29,31,33-34H2,1-2H3,(H,39,43)/b10-8+,19-18-,24-21+,32-30+
• InChIKey: COXMTRJHKQXFND-HEPYWKDOSA-N
• XLogP: 9.42
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.97
LogP ≤ 5	9.42
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-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide (CID 138137314) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide.

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

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide is CCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCC/C=C\CCCCCCCCCC.

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

The InChIKey is COXMTRJHKQXFND-HEPYWKDOSA-N. The full InChI is InChI=1S/C38H69NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-35(41)33-38(43)39-36(34-40)37(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h8,10,18-19,21,24,30,32,35-37,40-42H,3-7,9,11-17,20,22-23,25-29,31,33-34H2,1-2H3,(H,39,43)/b10-8+,19-18-,24-21+,32-30+.

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

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide has a molecular weight of 603.97 g/mol, XLogP of 9.42, 31 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide is sourced from PubChem (CID 138137314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).