N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide

C52H99NO4 — CID 138243284

About N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide

N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide (PubChem CID 138243284) has the molecular formula C52H99NO4 and a molecular weight of 802.37 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide
• PubChem CID: 138243284
• Molecular Formula: C52H99NO4
• Molecular Weight: 802.37 g/mol
• Exact Mass: 801.76
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H99NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-49(55)47-52(57)53-50(48-54)51(56)46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h22,30,36,38,44,46,49-51,54-56H,3-21,23-29,31-35,37,39-43,45,47-48H2,1-2H3,(H,53,57)/b30-22+,38-36+,46-44+
• InChIKey: QFSDSCSKHJLGGF-QDMAJHNUSA-N
• XLogP: 15.11
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 46
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.37
LogP ≤ 5	15.11
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 N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide (CID 138243284) is N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide.

What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide?

The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide is CCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide?

The InChIKey is QFSDSCSKHJLGGF-QDMAJHNUSA-N. The full InChI is InChI=1S/C52H99NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-49(55)47-52(57)53-50(48-54)51(56)46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h22,30,36,38,44,46,49-51,54-56H,3-21,23-29,31-35,37,39-43,45,47-48H2,1-2H3,(H,53,57)/b30-22+,38-36+,46-44+.

What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide?

N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide has a molecular weight of 802.37 g/mol, XLogP of 15.11, 46 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide is sourced from PubChem (CID 138243284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).