[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate

C48H93NO4 — CID 118701783

IUPAC[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO4/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-46(50)45(44-53-48(52)43-40-37-34-31-26-21-18-15-12-9-6-3)49-47(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h38,41,45-46,50H,4-37,39-40,42-44H2,1-3H3,(H,49,51)/b41-38+/t45-,46+/m0/s1
InChIKeyYLLXZQVMXMKGNQ-JGJGLNIGSA-N
MW748.27 g/mol
LogP14.81
Rot. Bonds43

About [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate

[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate (PubChem CID 118701783) has the molecular formula C48H93NO4 and a molecular weight of 748.27 g/mol. Its IUPAC name is [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate.

Molecular Properties

Compound Name[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate
PubChem CID118701783
Molecular FormulaC48H93NO4
Molecular Weight748.27 g/mol
Exact Mass747.71
IUPAC Name[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO4/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-46(50)45(44-53-48(52)43-40-37-34-31-26-21-18-15-12-9-6-3)49-47(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h38,41,45-46,50H,4-37,39-40,42-44H2,1-3H3,(H,49,51)/b41-38+/t45-,46+/m0/s1
InChIKeyYLLXZQVMXMKGNQ-JGJGLNIGSA-N
XLogP14.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.27
LogP ≤ 514.81
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-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate?
The IUPAC name of [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate (CID 118701783) is [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate.
What is the SMILES notation for [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate?
The canonical SMILES for [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate?
The InChIKey is YLLXZQVMXMKGNQ-JGJGLNIGSA-N. The full InChI is InChI=1S/C48H93NO4/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-46(50)45(44-53-48(52)43-40-37-34-31-26-21-18-15-12-9-6-3)49-47(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h38,41,45-46,50H,4-37,39-40,42-44H2,1-3H3,(H,49,51)/b41-38+/t45-,46+/m0/s1.
What are the key properties of [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate?
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate has a molecular weight of 748.27 g/mol, XLogP of 14.81, 43 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate is sourced from PubChem (CID 118701783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).