N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide

C26H51NO2 — CID 71734148

IUPACN-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)CCCCCCC
InChIInChI=1S/C26H51NO2/c1-4-6-8-10-11-12-13-14-15-16-17-19-20-22-25(28)24(3)27-26(29)23-21-18-9-7-5-2/h20,22,24-25,28H,4-19,21,23H2,1-3H3,(H,27,29)/b22-20+/t24-,25-/m0/s1
InChIKeyFHBHIRGEVSPCDX-BUWDEFHOSA-N
MW409.70 g/mol
LogP7.47
Rot. Bonds21

About N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide

N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide (PubChem CID 71734148) has the molecular formula C26H51NO2 and a molecular weight of 409.70 g/mol. Its IUPAC name is N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide.

Molecular Properties

Compound NameN-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide
PubChem CID71734148
Molecular FormulaC26H51NO2
Molecular Weight409.70 g/mol
Exact Mass409.39
IUPAC NameN-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)CCCCCCC
InChIInChI=1S/C26H51NO2/c1-4-6-8-10-11-12-13-14-15-16-17-19-20-22-25(28)24(3)27-26(29)23-21-18-9-7-5-2/h20,22,24-25,28H,4-19,21,23H2,1-3H3,(H,27,29)/b22-20+/t24-,25-/m0/s1
InChIKeyFHBHIRGEVSPCDX-BUWDEFHOSA-N
XLogP7.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide
CID 164622589
N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide
CID 10627700
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide
CID 11006033
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-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,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide?
The IUPAC name of N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide (CID 71734148) is N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide.
What is the SMILES notation for N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide?
The canonical SMILES for N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide is CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)CCCCCCC.
What is the InChIKey of N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide?
The InChIKey is FHBHIRGEVSPCDX-BUWDEFHOSA-N. The full InChI is InChI=1S/C26H51NO2/c1-4-6-8-10-11-12-13-14-15-16-17-19-20-22-25(28)24(3)27-26(29)23-21-18-9-7-5-2/h20,22,24-25,28H,4-19,21,23H2,1-3H3,(H,27,29)/b22-20+/t24-,25-/m0/s1.
What are the key properties of N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide?
N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide has a molecular weight of 409.70 g/mol, XLogP of 7.47, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide is sourced from PubChem (CID 71734148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).