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

C38H74N2O3 — CID 10438660

IUPACN-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CN1CCOCC1)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)36(35-40-31-33-43-34-32-40)39-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,36-37,41H,3-26,28,30-35H2,1-2H3,(H,39,42)/b29-27+/t36-,37+/m1/s1
InChIKeyYKIYFWBWJRBUSV-XQQUBHCZSA-N
MW607.02 g/mol
LogP9.90
Rot. Bonds31

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

N-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide (PubChem CID 10438660) has the molecular formula C38H74N2O3 and a molecular weight of 607.02 g/mol. Its IUPAC name is N-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide
PubChem CID10438660
Molecular FormulaC38H74N2O3
Molecular Weight607.02 g/mol
Exact Mass606.57
IUPAC NameN-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CN1CCOCC1)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)36(35-40-31-33-43-34-32-40)39-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,36-37,41H,3-26,28,30-35H2,1-2H3,(H,39,42)/b29-27+/t36-,37+/m1/s1
InChIKeyYKIYFWBWJRBUSV-XQQUBHCZSA-N
XLogP9.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-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
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
CID 138264538

Frequently Asked Questions

What is the IUPAC name of N-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide?
The IUPAC name of N-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide (CID 10438660) is N-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide.
What is the SMILES notation for N-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide?
The canonical SMILES for N-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CN1CCOCC1)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide?
The InChIKey is YKIYFWBWJRBUSV-XQQUBHCZSA-N. The full InChI is InChI=1S/C38H74N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)36(35-40-31-33-43-34-32-40)39-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,36-37,41H,3-26,28,30-35H2,1-2H3,(H,39,42)/b29-27+/t36-,37+/m1/s1.
What are the key properties of N-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide?
N-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide has a molecular weight of 607.02 g/mol, XLogP of 9.90, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2R,3S)-3-hydroxy-1-morpholin-4-yloctadec-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 10438660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).