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

C47H87NO3 — CID 164501966

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

(Z)-N-[(4E,8E,12E)-1,3-dihydroxydotriaconta-4,8,12-trien-2-yl]pentadec-9-enamide (PubChem CID 164501966) has the molecular formula C47H87NO3 and a molecular weight of 714.22 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxydotriaconta-4,8,12-trien-2-yl]pentadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxydotriaconta-4,8,12-trien-2-yl]pentadec-9-enamide
• PubChem CID: 164501966
• Molecular Formula: C47H87NO3
• Molecular Weight: 714.22 g/mol
• Exact Mass: 713.67
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxydotriaconta-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/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-46(50)45(44-49)48-47(51)43-41-39-37-35-33-16-14-12-10-8-6-4-2/h12,14,28-29,32,34,40,42,45-46,49-50H,3-11,13,15-27,30-31,33,35-39,41,43-44H2,1-2H3,(H,48,51)/b14-12-,29-28+,34-32+,42-40+
• InChIKey: ZJDGMWRDQSKNPN-SHCYTXKCSA-N
• XLogP: 13.96
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 40
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.22
LogP ≤ 5	13.96
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-dihydroxydotriaconta-4,8,12-trien-2-yl]pentadec-9-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxydotriaconta-4,8,12-trien-2-yl]pentadec-9-enamide (CID 164501966) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxydotriaconta-4,8,12-trien-2-yl]pentadec-9-enamide.

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

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxydotriaconta-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/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxydotriaconta-4,8,12-trien-2-yl]pentadec-9-enamide?

The InChIKey is ZJDGMWRDQSKNPN-SHCYTXKCSA-N. The full InChI is InChI=1S/C47H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-46(50)45(44-49)48-47(51)43-41-39-37-35-33-16-14-12-10-8-6-4-2/h12,14,28-29,32,34,40,42,45-46,49-50H,3-11,13,15-27,30-31,33,35-39,41,43-44H2,1-2H3,(H,48,51)/b14-12-,29-28+,34-32+,42-40+.

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

(Z)-N-[(4E,8E,12E)-1,3-dihydroxydotriaconta-4,8,12-trien-2-yl]pentadec-9-enamide has a molecular weight of 714.22 g/mol, XLogP of 13.96, 40 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-dihydroxydotriaconta-4,8,12-trien-2-yl]pentadec-9-enamide is sourced from PubChem (CID 164501966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).