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

C36H69NO4 — CID 71768163

IUPAC[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCC)NC(C)=O
InChIInChI=1S/C36H69NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(39)34(37-33(3)38)32-41-36(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,34-35,39H,4-27,29,31-32H2,1-3H3,(H,37,38)/b30-28+/t34-,35+/m0/s1
InChIKeyYHEINVWEQIWYCT-LQSBSTQLSA-N
MW579.95 g/mol
LogP10.13
Rot. Bonds31

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

[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate (PubChem CID 71768163) has the molecular formula C36H69NO4 and a molecular weight of 579.95 g/mol. Its IUPAC name is [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate.

Molecular Properties

Compound Name[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate
PubChem CID71768163
Molecular FormulaC36H69NO4
Molecular Weight579.95 g/mol
Exact Mass579.52
IUPAC Name[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCC)NC(C)=O
InChIInChI=1S/C36H69NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(39)34(37-33(3)38)32-41-36(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,34-35,39H,4-27,29,31-32H2,1-3H3,(H,37,38)/b30-28+/t34-,35+/m0/s1
InChIKeyYHEINVWEQIWYCT-LQSBSTQLSA-N
XLogP10.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.95
LogP ≤ 510.13
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] hexadecanoate?
The IUPAC name of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate (CID 71768163) is [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate.
What is the SMILES notation for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate?
The canonical SMILES for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCC)NC(C)=O.
What is the InChIKey of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate?
The InChIKey is YHEINVWEQIWYCT-LQSBSTQLSA-N. The full InChI is InChI=1S/C36H69NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(39)34(37-33(3)38)32-41-36(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,34-35,39H,4-27,29,31-32H2,1-3H3,(H,37,38)/b30-28+/t34-,35+/m0/s1.
What are the key properties of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate?
[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate has a molecular weight of 579.95 g/mol, XLogP of 10.13, 31 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] hexadecanoate is sourced from PubChem (CID 71768163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).