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

C38H75NO3 — CID 5283566

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+/t36-,37+/m0/s1
InChIKeyXWBWIAOWSABHFI-NUKVNZTCSA-N
MW594.02 g/mol
LogP11.12
Rot. Bonds34

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

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide (PubChem CID 5283566) has the molecular formula C38H75NO3 and a molecular weight of 594.02 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide
PubChem CID5283566
Molecular FormulaC38H75NO3
Molecular Weight594.02 g/mol
Exact Mass593.57
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+/t36-,37+/m0/s1
InChIKeyXWBWIAOWSABHFI-NUKVNZTCSA-N
XLogP11.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.02
LogP ≤ 511.12
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,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide (CID 5283566) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide?
The InChIKey is XWBWIAOWSABHFI-NUKVNZTCSA-N. The full InChI is InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+/t36-,37+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide has a molecular weight of 594.02 g/mol, XLogP of 11.12, 34 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-dihydroxyoctadec-4-en-2-yl]icosanamide is sourced from PubChem (CID 5283566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).