N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide

C41H81NO4 — CID 138171977

IUPACN-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(44)38(37-43)42-41(46)40(45)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h33,35,38-40,43-45H,3-32,34,36-37H2,1-2H3,(H,42,46)/b35-33+
InChIKeyHSLDGVJEVNENBG-LAPDZXRHSA-N
MW652.10 g/mol
LogP11.26
Rot. Bonds37

About N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide

N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide (PubChem CID 138171977) has the molecular formula C41H81NO4 and a molecular weight of 652.10 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide
PubChem CID138171977
Molecular FormulaC41H81NO4
Molecular Weight652.10 g/mol
Exact Mass651.62
IUPAC NameN-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(44)38(37-43)42-41(46)40(45)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h33,35,38-40,43-45H,3-32,34,36-37H2,1-2H3,(H,42,46)/b35-33+
InChIKeyHSLDGVJEVNENBG-LAPDZXRHSA-N
XLogP11.26
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.10
LogP ≤ 511.26
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-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
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide
CID 138212279

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide?
The IUPAC name of N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide (CID 138171977) is N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide is CCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide?
The InChIKey is HSLDGVJEVNENBG-LAPDZXRHSA-N. The full InChI is InChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(44)38(37-43)42-41(46)40(45)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h33,35,38-40,43-45H,3-32,34,36-37H2,1-2H3,(H,42,46)/b35-33+.
What are the key properties of N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide?
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide has a molecular weight of 652.10 g/mol, XLogP of 11.26, 37 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide is sourced from PubChem (CID 138171977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).