[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate

C38H69NO4 — CID 71768162

IUPAC[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](NC(C)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C38H69NO4/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/h12,14,18-19,30,32,36-37,41H,4-11,13,15-17,20-29,31,33-34H2,1-3H3,(H,39,40)/b14-12-,19-18-,32-30+/t36-,37+/m0/s1
InChIKeyGGAKJIWSJJGHDP-HLWMWBLXSA-N
MW603.97 g/mol
LogP10.47
Rot. Bonds31

About [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate

[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 71768162) has the molecular formula C38H69NO4 and a molecular weight of 603.97 g/mol. Its IUPAC name is [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID71768162
Molecular FormulaC38H69NO4
Molecular Weight603.97 g/mol
Exact Mass603.52
IUPAC Name[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](NC(C)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C38H69NO4/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/h12,14,18-19,30,32,36-37,41H,4-11,13,15-17,20-29,31,33-34H2,1-3H3,(H,39,40)/b14-12-,19-18-,32-30+/t36-,37+/m0/s1
InChIKeyGGAKJIWSJJGHDP-HLWMWBLXSA-N
XLogP10.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.97
LogP ≤ 510.47
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] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 71768162) is [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](NC(C)=O)[C@H](O)/C=C/CCCCCCCCCCCCC.
What is the InChIKey of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is GGAKJIWSJJGHDP-HLWMWBLXSA-N. The full InChI is InChI=1S/C38H69NO4/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/h12,14,18-19,30,32,36-37,41H,4-11,13,15-17,20-29,31,33-34H2,1-3H3,(H,39,40)/b14-12-,19-18-,32-30+/t36-,37+/m0/s1.
What are the key properties of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 603.97 g/mol, XLogP of 10.47, 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] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 71768162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).