(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide

C47H87NO4 — CID 138248079

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide (PubChem CID 138248079) has the molecular formula C47H87NO4 and a molecular weight of 730.22 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide
• PubChem CID: 138248079
• Molecular Formula: C47H87NO4
• Molecular Weight: 730.22 g/mol
• Exact Mass: 729.66
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide
• SMILES: CCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C47H87NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-44(50)42-47(52)48-45(43-49)46(51)41-39-37-35-33-30-14-12-10-8-6-4-2/h8,10,22-23,30,33,39,41,44-46,49-51H,3-7,9,11-21,24-29,31-32,34-38,40,42-43H2,1-2H3,(H,48,52)/b10-8+,23-22-,33-30+,41-39+
• InChIKey: QUXPHCYRJBAVCX-BSVHXLDHSA-N
• XLogP: 12.93
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.22
LogP ≤ 5	12.93
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-hydroxyhentriacont-16-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide (CID 138248079) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide is CCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide?

The InChIKey is QUXPHCYRJBAVCX-BSVHXLDHSA-N. The full InChI is InChI=1S/C47H87NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-44(50)42-47(52)48-45(43-49)46(51)41-39-37-35-33-30-14-12-10-8-6-4-2/h8,10,22-23,30,33,39,41,44-46,49-51H,3-7,9,11-21,24-29,31-32,34-38,40,42-43H2,1-2H3,(H,48,52)/b10-8+,23-22-,33-30+,41-39+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide?

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide has a molecular weight of 730.22 g/mol, XLogP of 12.93, 40 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-hydroxyhentriacont-16-enamide is sourced from PubChem (CID 138248079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).