N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide

C35H69NO2 — CID 130252091

IUPACN-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCC/C=C/C(C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H69NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(3)34(32-37)36-35(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,33-34,37H,4-27,29,31-32H2,1-3H3,(H,36,38)/b30-28+/t33?,34-/m0/s1
InChIKeyCDOFRZUPMIXMFT-MLLCOUEYSA-N
MW535.94 g/mol
LogP10.84
Rot. Bonds30

About N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide

N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide (PubChem CID 130252091) has the molecular formula C35H69NO2 and a molecular weight of 535.94 g/mol. Its IUPAC name is N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide
PubChem CID130252091
Molecular FormulaC35H69NO2
Molecular Weight535.94 g/mol
Exact Mass535.53
IUPAC NameN-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCC/C=C/C(C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H69NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(3)34(32-37)36-35(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,33-34,37H,4-27,29,31-32H2,1-3H3,(H,36,38)/b30-28+/t33?,34-/m0/s1
InChIKeyCDOFRZUPMIXMFT-MLLCOUEYSA-N
XLogP10.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.94
LogP ≤ 510.84
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,3R)-3-fluoro-1-hydroxydodec-4-en-2-yl]hexanamide
CID 10313632
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

Frequently Asked Questions

What is the IUPAC name of N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide?
The IUPAC name of N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide (CID 130252091) is N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide.
What is the SMILES notation for N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide?
The canonical SMILES for N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCC/C=C/C(C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide?
The InChIKey is CDOFRZUPMIXMFT-MLLCOUEYSA-N. The full InChI is InChI=1S/C35H69NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(3)34(32-37)36-35(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,33-34,37H,4-27,29,31-32H2,1-3H3,(H,36,38)/b30-28+/t33?,34-/m0/s1.
What are the key properties of N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide?
N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide has a molecular weight of 535.94 g/mol, XLogP of 10.84, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 130252091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).