N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide

C46H91NO3 — CID 138226791

IUPACN-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide
SMILESCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h39,41,44-45,48-49H,3-38,40,42-43H2,1-2H3,(H,47,50)/b41-39+
InChIKeyOGQOBKPSNZTXNR-OHYVAXEESA-N
MW706.24 g/mol
LogP14.24
Rot. Bonds42

About N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide

N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide (PubChem CID 138226791) has the molecular formula C46H91NO3 and a molecular weight of 706.24 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide
PubChem CID138226791
Molecular FormulaC46H91NO3
Molecular Weight706.24 g/mol
Exact Mass705.70
IUPAC NameN-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide
SMILESCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h39,41,44-45,48-49H,3-38,40,42-43H2,1-2H3,(H,47,50)/b41-39+
InChIKeyOGQOBKPSNZTXNR-OHYVAXEESA-N
XLogP14.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.24
LogP ≤ 514.24
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,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-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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide?
The IUPAC name of N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide (CID 138226791) is N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide is CCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide?
The InChIKey is OGQOBKPSNZTXNR-OHYVAXEESA-N. The full InChI is InChI=1S/C46H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h39,41,44-45,48-49H,3-38,40,42-43H2,1-2H3,(H,47,50)/b41-39+.
What are the key properties of N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide?
N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide has a molecular weight of 706.24 g/mol, XLogP of 14.24, 42 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]nonacosanamide is sourced from PubChem (CID 138226791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).