N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide

C54H107NO3 — CID 138297744

IUPACN-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H107NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-54(58)55-52(51-56)53(57)49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2/h47,49,52-53,56-57H,3-46,48,50-51H2,1-2H3,(H,55,58)/b49-47+
InChIKeyXMEUCISTKHQIEJ-QRJBROTBSA-N
MW818.45 g/mol
LogP17.36
Rot. Bonds50

About N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide

N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide (PubChem CID 138297744) has the molecular formula C54H107NO3 and a molecular weight of 818.45 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
PubChem CID138297744
Molecular FormulaC54H107NO3
Molecular Weight818.45 g/mol
Exact Mass817.83
IUPAC NameN-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H107NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-54(58)55-52(51-56)53(57)49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2/h47,49,52-53,56-57H,3-46,48,50-51H2,1-2H3,(H,55,58)/b49-47+
InChIKeyXMEUCISTKHQIEJ-QRJBROTBSA-N
XLogP17.36
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds50
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.45
LogP ≤ 517.36
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-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)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide?
The IUPAC name of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide (CID 138297744) is N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide is CCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide?
The InChIKey is XMEUCISTKHQIEJ-QRJBROTBSA-N. The full InChI is InChI=1S/C54H107NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-54(58)55-52(51-56)53(57)49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2/h47,49,52-53,56-57H,3-46,48,50-51H2,1-2H3,(H,55,58)/b49-47+.
What are the key properties of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide?
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide has a molecular weight of 818.45 g/mol, XLogP of 17.36, 50 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide is sourced from PubChem (CID 138297744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).