N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide

C49H97NO4 — CID 138296588

IUPACN-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide
SMILESCCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H97NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-47(52)49(54)46(45-51)50-48(53)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h35,37,46-47,49,51-52,54H,3-34,36,38-45H2,1-2H3,(H,50,53)/b37-35+
InChIKeyXISJMTFXOBYWPG-MHAUTQJVSA-N
MW764.32 g/mol
LogP14.39
Rot. Bonds45

About N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide

N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide (PubChem CID 138296588) has the molecular formula C49H97NO4 and a molecular weight of 764.32 g/mol. Its IUPAC name is N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide.

Molecular Properties

Compound NameN-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide
PubChem CID138296588
Molecular FormulaC49H97NO4
Molecular Weight764.32 g/mol
Exact Mass763.74
IUPAC NameN-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide
SMILESCCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H97NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-47(52)49(54)46(45-51)50-48(53)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h35,37,46-47,49,51-52,54H,3-34,36,38-45H2,1-2H3,(H,50,53)/b37-35+
InChIKeyXISJMTFXOBYWPG-MHAUTQJVSA-N
XLogP14.39
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.32
LogP ≤ 514.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1,3,4-trihydroxynonadec-8-en-2-yl]hexatriacontanamide
CID 138310462
N-[(E)-1,3,4-trihydroxyhenicos-8-en-2-yl]tritriacontanamide
CID 138291467
N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]pentacosanamide
CID 138261847
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide
CID 138311240
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide
CID 138266125
(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide
CID 138227037
(Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide
CID 138288194
N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide
CID 138181626
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide
CID 138140733
(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide
CID 138211500
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide
CID 138126219
(Z)-N-[(E)-1,3,4-trihydroxyhexadec-8-en-2-yl]triacont-15-enamide
CID 138143874

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide?
The IUPAC name of N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide (CID 138296588) is N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide.
What is the SMILES notation for N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide?
The canonical SMILES for N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide is CCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide?
The InChIKey is XISJMTFXOBYWPG-MHAUTQJVSA-N. The full InChI is InChI=1S/C49H97NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-47(52)49(54)46(45-51)50-48(53)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h35,37,46-47,49,51-52,54H,3-34,36,38-45H2,1-2H3,(H,50,53)/b37-35+.
What are the key properties of N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide?
N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide has a molecular weight of 764.32 g/mol, XLogP of 14.39, 45 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3,4-trihydroxyoctacos-8-en-2-yl]henicosanamide is sourced from PubChem (CID 138296588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).