[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate

C38H73NO4 — CID 10579584

IUPAC[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC(C)=O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H73NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)39-36(34-40)37(43-35(3)41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,36-37,40H,4-29,31,33-34H2,1-3H3,(H,39,42)/b32-30+/t36-,37+/m1/s1
InChIKeyHTQAAESMSWWLFP-RHTXJVDBSA-N
MW608.01 g/mol
LogP10.91
Rot. Bonds33

About [(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate

[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate (PubChem CID 10579584) has the molecular formula C38H73NO4 and a molecular weight of 608.01 g/mol. Its IUPAC name is [(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate
PubChem CID10579584
Molecular FormulaC38H73NO4
Molecular Weight608.01 g/mol
Exact Mass607.55
IUPAC Name[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC(C)=O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H73NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)39-36(34-40)37(43-35(3)41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,36-37,40H,4-29,31,33-34H2,1-3H3,(H,39,42)/b32-30+/t36-,37+/m1/s1
InChIKeyHTQAAESMSWWLFP-RHTXJVDBSA-N
XLogP10.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.01
LogP ≤ 510.91
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,2R)-1-hydroxy-3-methyloctadec-4-en-2-yl]hexadecanamide
CID 130252091
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]heptacosanamide
CID 138262706

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate?
The IUPAC name of [(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate (CID 10579584) is [(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate.
What is the SMILES notation for [(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate?
The canonical SMILES for [(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate is CCCCCCCCCCCCC/C=C/[C@H](OC(C)=O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate?
The InChIKey is HTQAAESMSWWLFP-RHTXJVDBSA-N. The full InChI is InChI=1S/C38H73NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)39-36(34-40)37(43-35(3)41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,36-37,40H,4-29,31,33-34H2,1-3H3,(H,39,42)/b32-30+/t36-,37+/m1/s1.
What are the key properties of [(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate?
[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate has a molecular weight of 608.01 g/mol, XLogP of 10.91, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate is sourced from PubChem (CID 10579584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).