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

C48H89NO3 — CID 138286215

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

(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]octadec-11-enamide (PubChem CID 138286215) has the molecular formula C48H89NO3 and a molecular weight of 728.24 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]octadec-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]octadec-11-enamide
• PubChem CID: 138286215
• Molecular Formula: C48H89NO3
• Molecular Weight: 728.24 g/mol
• Exact Mass: 727.68
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]octadec-11-enamide
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-47(51)46(45-50)49-48(52)44-42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h14,16,27-28,33,35,41,43,46-47,50-51H,3-13,15,17-26,29-32,34,36-40,42,44-45H2,1-2H3,(H,49,52)/b16-14-,28-27+,35-33+,43-41+
• InChIKey: WCAFUEXWZZLFKL-AVYXBRIISA-N
• XLogP: 14.35
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 41
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.24
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-dihydroxytriaconta-4,8,12-trien-2-yl]octadec-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]octadec-11-enamide (CID 138286215) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]octadec-11-enamide.

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

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

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

The InChIKey is WCAFUEXWZZLFKL-AVYXBRIISA-N. The full InChI is InChI=1S/C48H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-47(51)46(45-50)49-48(52)44-42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h14,16,27-28,33,35,41,43,46-47,50-51H,3-13,15,17-26,29-32,34,36-40,42,44-45H2,1-2H3,(H,49,52)/b16-14-,28-27+,35-33+,43-41+.

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

(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]octadec-11-enamide has a molecular weight of 728.24 g/mol, XLogP of 14.35, 41 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]octadec-11-enamide is sourced from PubChem (CID 138286215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).