[(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate

C24H43NO5 — CID 5363569

IUPAC[(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
SMILESCCCCCCCCCCCCC/C=C/C(OC(C)=O)C(COC(C)=O)NC(C)=O
InChIInChI=1S/C24H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(30-22(4)28)23(25-20(2)26)19-29-21(3)27/h17-18,23-24H,5-16,19H2,1-4H3,(H,25,26)/b18-17+
InChIKeyLVOSRQQFQXFPAL-ISLYRVAYSA-N
MW425.61 g/mol
LogP5.24
Rot. Bonds18

About [(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate

[(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate (PubChem CID 5363569) has the molecular formula C24H43NO5 and a molecular weight of 425.61 g/mol. Its IUPAC name is [(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
PubChem CID5363569
Molecular FormulaC24H43NO5
Molecular Weight425.61 g/mol
Exact Mass425.31
IUPAC Name[(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
SMILESCCCCCCCCCCCCC/C=C/C(OC(C)=O)C(COC(C)=O)NC(C)=O
InChIInChI=1S/C24H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(30-22(4)28)23(25-20(2)26)19-29-21(3)27/h17-18,23-24H,5-16,19H2,1-4H3,(H,25,26)/b18-17+
InChIKeyLVOSRQQFQXFPAL-ISLYRVAYSA-N
XLogP5.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate?
The IUPAC name of [(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate (CID 5363569) is [(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate.
What is the SMILES notation for [(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate?
The canonical SMILES for [(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate is CCCCCCCCCCCCC/C=C/C(OC(C)=O)C(COC(C)=O)NC(C)=O.
What is the InChIKey of [(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate?
The InChIKey is LVOSRQQFQXFPAL-ISLYRVAYSA-N. The full InChI is InChI=1S/C24H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(30-22(4)28)23(25-20(2)26)19-29-21(3)27/h17-18,23-24H,5-16,19H2,1-4H3,(H,25,26)/b18-17+.
What are the key properties of [(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate?
[(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate has a molecular weight of 425.61 g/mol, XLogP of 5.24, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate is sourced from PubChem (CID 5363569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).