N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide

C25H45NO4 — CID 10093797

IUPACN-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C[C@]1(O)CCC=CC1=O
InChIInChI=1S/C25H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(29)26-22(21-27)20-25(30)19-16-15-17-23(25)28/h15,17,22,27,30H,2-14,16,18-21H2,1H3,(H,26,29)/t22-,25+/m0/s1
InChIKeyNPBZSOZCBOBILG-WIOPSUGQSA-N
MW423.64 g/mol
LogP4.99
Rot. Bonds18

About N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide

N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide (PubChem CID 10093797) has the molecular formula C25H45NO4 and a molecular weight of 423.64 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide
PubChem CID10093797
Molecular FormulaC25H45NO4
Molecular Weight423.64 g/mol
Exact Mass423.33
IUPAC NameN-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C[C@]1(O)CCC=CC1=O
InChIInChI=1S/C25H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(29)26-22(21-27)20-25(30)19-16-15-17-23(25)28/h15,17,22,27,30H,2-14,16,18-21H2,1H3,(H,26,29)/t22-,25+/m0/s1
InChIKeyNPBZSOZCBOBILG-WIOPSUGQSA-N
XLogP4.99
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.64
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-hydroxy-3-(1-hydroxy-2-oxocyclohex-3-en-1-yl)propan-2-yl]hexadecanamide
CID 22672890
2-Hydroxy-n-(1-hydroxypropan-2-yl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)butanamide
CID 42599131
(2E,4E,6E,12E)-N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-2-bicyclo[4.1.0]hept-4-enyl]propan-2-yl]-8,10,12,14-tetramethylhexadeca-2,4,6,12-tetraenamide
CID 9848157
N-[(2R)-1-hydroxy-3-[(1S)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide
CID 10295890
N-[1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide
CID 162892745
(2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide
CID 162892746
N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide
CID 163067157
(E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide
CID 163067158

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide (CID 10093797) is N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@H](CO)C[C@]1(O)CCC=CC1=O.
What is the InChIKey of N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide?
The InChIKey is NPBZSOZCBOBILG-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(29)26-22(21-27)20-25(30)19-16-15-17-23(25)28/h15,17,22,27,30H,2-14,16,18-21H2,1H3,(H,26,29)/t22-,25+/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide?
N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide has a molecular weight of 423.64 g/mol, XLogP of 4.99, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-[(1R)-1-hydroxy-2-oxocyclohex-3-en-1-yl]propan-2-yl]hexadecanamide is sourced from PubChem (CID 10093797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).