[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate

C38H71NO4 — CID 71768165

IUPAC[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](NC(C)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C38H71NO4/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/h18-19,30,32,36-37,41H,4-17,20-29,31,33-34H2,1-3H3,(H,39,40)/b19-18-,32-30+/t36-,37+/m0/s1
InChIKeyIBQLHKWKIJLREV-DGQRKESPSA-N
MW605.99 g/mol
LogP10.69
Rot. Bonds32

About [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate

[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate (PubChem CID 71768165) has the molecular formula C38H71NO4 and a molecular weight of 605.99 g/mol. Its IUPAC name is [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate
PubChem CID71768165
Molecular FormulaC38H71NO4
Molecular Weight605.99 g/mol
Exact Mass605.54
IUPAC Name[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](NC(C)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C38H71NO4/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/h18-19,30,32,36-37,41H,4-17,20-29,31,33-34H2,1-3H3,(H,39,40)/b19-18-,32-30+/t36-,37+/m0/s1
InChIKeyIBQLHKWKIJLREV-DGQRKESPSA-N
XLogP10.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.99
LogP ≤ 510.69
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] (Z)-octadec-9-enoate?
The IUPAC name of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate (CID 71768165) is [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate is CCCCCCCC/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] (Z)-octadec-9-enoate?
The InChIKey is IBQLHKWKIJLREV-DGQRKESPSA-N. The full InChI is InChI=1S/C38H71NO4/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/h18-19,30,32,36-37,41H,4-17,20-29,31,33-34H2,1-3H3,(H,39,40)/b19-18-,32-30+/t36-,37+/m0/s1.
What are the key properties of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate?
[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (Z)-octadec-9-enoate has a molecular weight of 605.99 g/mol, XLogP of 10.69, 32 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] (Z)-octadec-9-enoate is sourced from PubChem (CID 71768165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).