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

C25H49NO2 — CID 164622589

IUPACN-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide
SMILESCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)CCCCCCC
InChIInChI=1S/C25H49NO2/c1-4-6-8-10-11-12-13-14-15-16-18-19-21-24(27)23(3)26-25(28)22-20-17-9-7-5-2/h19,21,23-24,27H,4-18,20,22H2,1-3H3,(H,26,28)/b21-19+/t23-,24-/m0/s1
InChIKeyVKSNRODYMSAJFS-VNVMSKIFSA-N
MW395.67 g/mol
LogP7.08
Rot. Bonds20

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

N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide (PubChem CID 164622589) has the molecular formula C25H49NO2 and a molecular weight of 395.67 g/mol. Its IUPAC name is N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide.

Molecular Properties

Compound NameN-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide
PubChem CID164622589
Molecular FormulaC25H49NO2
Molecular Weight395.67 g/mol
Exact Mass395.38
IUPAC NameN-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide
SMILESCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)CCCCCCC
InChIInChI=1S/C25H49NO2/c1-4-6-8-10-11-12-13-14-15-16-18-19-21-24(27)23(3)26-25(28)22-20-17-9-7-5-2/h19,21,23-24,27H,4-18,20,22H2,1-3H3,(H,26,28)/b21-19+/t23-,24-/m0/s1
InChIKeyVKSNRODYMSAJFS-VNVMSKIFSA-N
XLogP7.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.67
LogP ≤ 57.08
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-hydroxyoctadec-4-en-2-yl]octanamide
CID 71734148
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-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

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide?
The IUPAC name of N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide (CID 164622589) is N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide.
What is the SMILES notation for N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide?
The canonical SMILES for N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide is CCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)NC(=O)CCCCCCC.
What is the InChIKey of N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide?
The InChIKey is VKSNRODYMSAJFS-VNVMSKIFSA-N. The full InChI is InChI=1S/C25H49NO2/c1-4-6-8-10-11-12-13-14-15-16-18-19-21-24(27)23(3)26-25(28)22-20-17-9-7-5-2/h19,21,23-24,27H,4-18,20,22H2,1-3H3,(H,26,28)/b21-19+/t23-,24-/m0/s1.
What are the key properties of N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide?
N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide has a molecular weight of 395.67 g/mol, XLogP of 7.08, 20 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-hydroxyheptadec-4-en-2-yl]octanamide is sourced from PubChem (CID 164622589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).