[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate

C38H73NO4 — CID 71768156

IUPAC[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCCCC)NC(C)=O
InChIInChI=1S/C38H73NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,36-37,41H,4-29,31,33-34H2,1-3H3,(H,39,40)/b32-30+/t36-,37+/m0/s1
InChIKeyGQVQVSKCUMRWET-PQCGLYSKSA-N
MW608.01 g/mol
LogP10.91
Rot. Bonds33

About [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate

[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate (PubChem CID 71768156) has the molecular formula C38H73NO4 and a molecular weight of 608.01 g/mol. Its IUPAC name is [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate.

Molecular Properties

Compound Name[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate
PubChem CID71768156
Molecular FormulaC38H73NO4
Molecular Weight608.01 g/mol
Exact Mass607.55
IUPAC Name[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCCCC)NC(C)=O
InChIInChI=1S/C38H73NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,36-37,41H,4-29,31,33-34H2,1-3H3,(H,39,40)/b32-30+/t36-,37+/m0/s1
InChIKeyGQVQVSKCUMRWET-PQCGLYSKSA-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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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate?
The IUPAC name of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate (CID 71768156) is [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate.
What is the SMILES notation for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate?
The canonical SMILES for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCCCC)NC(C)=O.
What is the InChIKey of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate?
The InChIKey is GQVQVSKCUMRWET-PQCGLYSKSA-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)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,36-37,41H,4-29,31,33-34H2,1-3H3,(H,39,40)/b32-30+/t36-,37+/m0/s1.
What are the key properties of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate?
[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate 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,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate is sourced from PubChem (CID 71768156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).