N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide

C41H81NO3 — CID 138169267

IUPACN-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-40(44)39(38-43)42-41(45)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h34,36,39-40,43-44H,3-33,35,37-38H2,1-2H3,(H,42,45)/b36-34+
InChIKeyHJYHEPFHYWEEQI-JMUUFCRMSA-N
MW636.10 g/mol
LogP12.29
Rot. Bonds37

About N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide

N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide (PubChem CID 138169267) has the molecular formula C41H81NO3 and a molecular weight of 636.10 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide
PubChem CID138169267
Molecular FormulaC41H81NO3
Molecular Weight636.10 g/mol
Exact Mass635.62
IUPAC NameN-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-40(44)39(38-43)42-41(45)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h34,36,39-40,43-44H,3-33,35,37-38H2,1-2H3,(H,42,45)/b36-34+
InChIKeyHJYHEPFHYWEEQI-JMUUFCRMSA-N
XLogP12.29
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.10
LogP ≤ 512.29
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-dihydroxyhexacos-4-en-2-yl]pentadecanamide?
The IUPAC name of N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide (CID 138169267) is N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide is CCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide?
The InChIKey is HJYHEPFHYWEEQI-JMUUFCRMSA-N. The full InChI is InChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-40(44)39(38-43)42-41(45)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h34,36,39-40,43-44H,3-33,35,37-38H2,1-2H3,(H,42,45)/b36-34+.
What are the key properties of N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide?
N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide has a molecular weight of 636.10 g/mol, XLogP of 12.29, 37 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxyhexacos-4-en-2-yl]pentadecanamide is sourced from PubChem (CID 138169267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).