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

C52H103NO3 — CID 138247219

IUPACN-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H103NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-51(55)50(49-54)53-52(56)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h45,47,50-51,54-55H,3-44,46,48-49H2,1-2H3,(H,53,56)/b47-45+
InChIKeyQSDKJGREFRHLCA-LIIAXHHNSA-N
MW790.40 g/mol
LogP16.58
Rot. Bonds48

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

N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide (PubChem CID 138247219) has the molecular formula C52H103NO3 and a molecular weight of 790.40 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
PubChem CID138247219
Molecular FormulaC52H103NO3
Molecular Weight790.40 g/mol
Exact Mass789.79
IUPAC NameN-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H103NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-51(55)50(49-54)53-52(56)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h45,47,50-51,54-55H,3-44,46,48-49H2,1-2H3,(H,53,56)/b47-45+
InChIKeyQSDKJGREFRHLCA-LIIAXHHNSA-N
XLogP16.58
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.40
LogP ≤ 516.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide
CID 138281491
N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 134784421
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
CID 138297744
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotriacontanamide
CID 138274464
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 138313880
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide
CID 59982723
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CID 171405887
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]heptacosanamide
CID 138262706
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
CID 138264538
N-[(E,2S,3R)-1,3-dihydroxynonadec-4-en-2-yl]nonadecanamide
CID 134719158

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide?
The IUPAC name of N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide (CID 138247219) is N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide is CCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide?
The InChIKey is QSDKJGREFRHLCA-LIIAXHHNSA-N. The full InChI is InChI=1S/C52H103NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-51(55)50(49-54)53-52(56)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h45,47,50-51,54-55H,3-44,46,48-49H2,1-2H3,(H,53,56)/b47-45+.
What are the key properties of N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide?
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide has a molecular weight of 790.40 g/mol, XLogP of 16.58, 48 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide is sourced from PubChem (CID 138247219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).