(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide

C45H83NO3 — CID 138282094

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide (PubChem CID 138282094) has the molecular formula C45H83NO3 and a molecular weight of 686.16 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide
• PubChem CID: 138282094
• Molecular Formula: C45H83NO3
• Molecular Weight: 686.16 g/mol
• Exact Mass: 685.64
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide
• SMILES: CCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-44(48)43(42-47)46-45(49)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h12,14,26-27,30,32,38,40,43-44,47-48H,3-11,13,15-25,28-29,31,33-37,39,41-42H2,1-2H3,(H,46,49)/b14-12-,27-26+,32-30+,40-38+
• InChIKey: VPGOSIXPAGZPLD-FIJXYUMPSA-N
• XLogP: 13.18
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 38
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.16
LogP ≤ 5	13.18
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]pentadec-9-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide (CID 138282094) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide is CCCCC/C=C\CCCCCCCC(=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]pentadec-9-enamide?

The InChIKey is VPGOSIXPAGZPLD-FIJXYUMPSA-N. The full InChI is InChI=1S/C45H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-44(48)43(42-47)46-45(49)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h12,14,26-27,30,32,38,40,43-44,47-48H,3-11,13,15-25,28-29,31,33-37,39,41-42H2,1-2H3,(H,46,49)/b14-12-,27-26+,32-30+,40-38+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide?

(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide has a molecular weight of 686.16 g/mol, XLogP of 13.18, 38 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]pentadec-9-enamide is sourced from PubChem (CID 138282094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).