N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide

C26H53NO3 — CID 6610274

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
InChIInChI=1S/C26H53NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h24-25,28-29H,3-23H2,1-2H3,(H,27,30)/t24-,25+/m0/s1
InChIKeyLGOFBZUQIUVJFS-LOSJGSFVSA-N
MW427.71 g/mol
LogP6.67
Rot. Bonds23

About N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide (PubChem CID 6610274) has the molecular formula C26H53NO3 and a molecular weight of 427.71 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide
PubChem CID6610274
Molecular FormulaC26H53NO3
Molecular Weight427.71 g/mol
Exact Mass427.40
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
InChIInChI=1S/C26H53NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h24-25,28-29H,3-23H2,1-2H3,(H,27,30)/t24-,25+/m0/s1
InChIKeyLGOFBZUQIUVJFS-LOSJGSFVSA-N
XLogP6.67
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.71
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dihydroxynonadecan-2-yl)triacontanamide
CID 138226713
N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
CID 134766399
N-(1,3-dihydroxytetradecan-2-yl)nonadecanamide
CID 132994093
N-(1,3-dihydroxyhexadecan-2-yl)hexadecanamide
CID 18006680
N-(1,3-dihydroxynonacosan-2-yl)heptadecanamide
CID 138282108
N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide
CID 138249759
N-(1,3-dihydroxytricosan-2-yl)dotetracontanamide
CID 138129007
N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide
CID 138311427
N-(1,3-dihydroxytriacontan-2-yl)hexadecanamide
CID 138180792
N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide
CID 138221385
N-(1,3-dihydroxytetradecan-2-yl)hentriacontanamide
CID 138137610
N-(1,3-dihydroxyoctacosan-2-yl)hexadecanamide
CID 138148821

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide (CID 6610274) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide is CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide?
The InChIKey is LGOFBZUQIUVJFS-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H53NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h24-25,28-29H,3-23H2,1-2H3,(H,27,30)/t24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide has a molecular weight of 427.71 g/mol, XLogP of 6.67, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide is sourced from PubChem (CID 6610274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).