N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen

C24H51NO3 — CID 158815172

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC.[H][H].[H][H]
InChIInChI=1S/C24H47NO3.2H2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2;;/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28);2*1H/b19-18+;;/t22-,23+;;/m0../s1
InChIKeyIVEGOFZUSCTHSV-AFMIJNLFSA-N
MW401.68 g/mol
LogP6.15
Rot. Bonds20

About N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen (PubChem CID 158815172) has the molecular formula C24H51NO3 and a molecular weight of 401.68 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen
PubChem CID158815172
Molecular FormulaC24H51NO3
Molecular Weight401.68 g/mol
Exact Mass401.39
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC.[H][H].[H][H]
InChIInChI=1S/C24H47NO3.2H2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2;;/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28);2*1H/b19-18+;;/t22-,23+;;/m0../s1
InChIKeyIVEGOFZUSCTHSV-AFMIJNLFSA-N
XLogP6.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 56.15
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,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen (CID 158815172) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC.[H][H].[H][H].
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen?
The InChIKey is IVEGOFZUSCTHSV-AFMIJNLFSA-N. The full InChI is InChI=1S/C24H47NO3.2H2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2;;/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28);2*1H/b19-18+;;/t22-,23+;;/m0../s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen has a molecular weight of 401.68 g/mol, XLogP of 6.15, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide;molecular hydrogen is sourced from PubChem (CID 158815172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).