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

C53H105NO3 — CID 138158671

IUPACN-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H105NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2/h46,48,51-52,55-56H,3-45,47,49-50H2,1-2H3,(H,54,57)/b48-46+
InChIKeyGCXVVEUOSAPEBZ-RWPCACJLSA-N
MW804.43 g/mol
LogP16.97
Rot. Bonds49

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

N-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide (PubChem CID 138158671) has the molecular formula C53H105NO3 and a molecular weight of 804.43 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide
PubChem CID138158671
Molecular FormulaC53H105NO3
Molecular Weight804.43 g/mol
Exact Mass803.81
IUPAC NameN-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H105NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2/h46,48,51-52,55-56H,3-45,47,49-50H2,1-2H3,(H,54,57)/b48-46+
InChIKeyGCXVVEUOSAPEBZ-RWPCACJLSA-N
XLogP16.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds49
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.43
LogP ≤ 516.97
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-dihydroxydocos-4-en-2-yl]hentriacontanamide?
The IUPAC name of N-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide (CID 138158671) is N-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide is CCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide?
The InChIKey is GCXVVEUOSAPEBZ-RWPCACJLSA-N. The full InChI is InChI=1S/C53H105NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2/h46,48,51-52,55-56H,3-45,47,49-50H2,1-2H3,(H,54,57)/b48-46+.
What are the key properties of N-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide?
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide has a molecular weight of 804.43 g/mol, XLogP of 16.97, 49 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxydocos-4-en-2-yl]hentriacontanamide is sourced from PubChem (CID 138158671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).