N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide

C53H105NO4 — CID 138212279

IUPACN-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H105NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-31-33-35-37-39-41-43-45-47-51(56)50(49-55)54-53(58)52(57)48-46-44-42-40-38-36-34-32-29-24-22-20-18-16-14-12-10-8-6-4-2/h45,47,50-52,55-57H,3-44,46,48-49H2,1-2H3,(H,54,58)/b47-45+
InChIKeyMNMBFEAGKURCNF-LIIAXHHNSA-N
MW820.43 g/mol
LogP15.95
Rot. Bonds49

About N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide

N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide (PubChem CID 138212279) has the molecular formula C53H105NO4 and a molecular weight of 820.43 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide
PubChem CID138212279
Molecular FormulaC53H105NO4
Molecular Weight820.43 g/mol
Exact Mass819.80
IUPAC NameN-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H105NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-31-33-35-37-39-41-43-45-47-51(56)50(49-55)54-53(58)52(57)48-46-44-42-40-38-36-34-32-29-24-22-20-18-16-14-12-10-8-6-4-2/h45,47,50-52,55-57H,3-44,46,48-49H2,1-2H3,(H,54,58)/b47-45+
InChIKeyMNMBFEAGKURCNF-LIIAXHHNSA-N
XLogP15.95
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.43
LogP ≤ 515.95
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-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide
CID 73178599
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]-2-hydroxyhenicosanamide
CID 138191878
N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-2-hydroxypentadecanamide
CID 138161293
N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide
CID 138123356
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide
CID 138171977
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide
CID 138179733
N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]-2-hydroxyoctacosanamide
CID 138223988
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide
CID 138263978
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxydotetracontanamide
CID 138146191
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide
CID 138304269
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxyheptacosanamide
CID 138300247
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxytetracontanamide
CID 138208098

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide?
The IUPAC name of N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide (CID 138212279) is N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide?
The InChIKey is MNMBFEAGKURCNF-LIIAXHHNSA-N. The full InChI is InChI=1S/C53H105NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-31-33-35-37-39-41-43-45-47-51(56)50(49-55)54-53(58)52(57)48-46-44-42-40-38-36-34-32-29-24-22-20-18-16-14-12-10-8-6-4-2/h45,47,50-52,55-57H,3-44,46,48-49H2,1-2H3,(H,54,58)/b47-45+.
What are the key properties of N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide?
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide has a molecular weight of 820.43 g/mol, XLogP of 15.95, 49 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide is sourced from PubChem (CID 138212279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).