N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide

C42H83NO3 — CID 134784421

IUPACN-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1
InChIKeyZKJAQPFDEVZZSD-AUTSUKAISA-N
MW650.13 g/mol
LogP12.68
Rot. Bonds38

About N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide

N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide (PubChem CID 134784421) has the molecular formula C42H83NO3 and a molecular weight of 650.13 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
PubChem CID134784421
Molecular FormulaC42H83NO3
Molecular Weight650.13 g/mol
Exact Mass649.64
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1
InChIKeyZKJAQPFDEVZZSD-AUTSUKAISA-N
XLogP12.68
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 512.68
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'}

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Related Compounds

N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide
CID 138281491
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-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219
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,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide (CID 134784421) is N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide is CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide?
The InChIKey is ZKJAQPFDEVZZSD-AUTSUKAISA-N. The full InChI is InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide?
N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide has a molecular weight of 650.13 g/mol, XLogP of 12.68, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide is sourced from PubChem (CID 134784421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).