N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide

C42H83NO3 — CID 126456785

IUPACN-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide
SMILESCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)OC
InChIInChI=1S/C42H83NO3/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-41(45)43-42(46-3)40(44)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h36,38,40,42,44H,4-35,37,39H2,1-3H3,(H,43,45)/b38-36+/t40-,42-/m1/s1
InChIKeyFNDGITHQCAZPHO-IMOJRNJNSA-N
MW650.13 g/mol
LogP13.30
Rot. Bonds38

About N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide

N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide (PubChem CID 126456785) has the molecular formula C42H83NO3 and a molecular weight of 650.13 g/mol. Its IUPAC name is N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide.

Molecular Properties

Compound NameN-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide
PubChem CID126456785
Molecular FormulaC42H83NO3
Molecular Weight650.13 g/mol
Exact Mass649.64
IUPAC NameN-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide
SMILESCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)OC
InChIInChI=1S/C42H83NO3/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-41(45)43-42(46-3)40(44)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h36,38,40,42,44H,4-35,37,39H2,1-3H3,(H,43,45)/b38-36+/t40-,42-/m1/s1
InChIKeyFNDGITHQCAZPHO-IMOJRNJNSA-N
XLogP13.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 513.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide
CID 71734148
N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide
CID 164622589
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767
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,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide
CID 10627700
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide
CID 11006033
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-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219

Frequently Asked Questions

What is the IUPAC name of N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide?
The IUPAC name of N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide (CID 126456785) is N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide.
What is the SMILES notation for N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide?
The canonical SMILES for N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide is CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)OC.
What is the InChIKey of N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide?
The InChIKey is FNDGITHQCAZPHO-IMOJRNJNSA-N. The full InChI is InChI=1S/C42H83NO3/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-41(45)43-42(46-3)40(44)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h36,38,40,42,44H,4-35,37,39H2,1-3H3,(H,43,45)/b38-36+/t40-,42-/m1/s1.
What are the key properties of N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide?
N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide has a molecular weight of 650.13 g/mol, XLogP of 13.30, 38 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide is sourced from PubChem (CID 126456785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).