[3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate

C25H39NO4 — CID 22618751

IUPAC[3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate
SMILESCCCCCCCC(=O)c1ccc(CCC(CC)(CCOC(C)=O)NC(C)=O)cc1
InChIInChI=1S/C25H39NO4/c1-5-7-8-9-10-11-24(29)23-14-12-22(13-15-23)16-17-25(6-2,26-20(3)27)18-19-30-21(4)28/h12-15H,5-11,16-19H2,1-4H3,(H,26,27)
InChIKeyMQNWYXCEMBCEIH-UHFFFAOYSA-N
MW417.59 g/mol
LogP5.40
Rot. Bonds15

About [3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate

[3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate (PubChem CID 22618751) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is [3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate.

Molecular Properties

Compound Name[3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate
PubChem CID22618751
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name[3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate
SMILESCCCCCCCC(=O)c1ccc(CCC(CC)(CCOC(C)=O)NC(C)=O)cc1
InChIInChI=1S/C25H39NO4/c1-5-7-8-9-10-11-24(29)23-14-12-22(13-15-23)16-17-25(6-2,26-20(3)27)18-19-30-21(4)28/h12-15H,5-11,16-19H2,1-4H3,(H,26,27)
InChIKeyMQNWYXCEMBCEIH-UHFFFAOYSA-N
XLogP5.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate?
The IUPAC name of [3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate (CID 22618751) is [3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate.
What is the SMILES notation for [3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate?
The canonical SMILES for [3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate is CCCCCCCC(=O)c1ccc(CCC(CC)(CCOC(C)=O)NC(C)=O)cc1.
What is the InChIKey of [3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate?
The InChIKey is MQNWYXCEMBCEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO4/c1-5-7-8-9-10-11-24(29)23-14-12-22(13-15-23)16-17-25(6-2,26-20(3)27)18-19-30-21(4)28/h12-15H,5-11,16-19H2,1-4H3,(H,26,27).
What are the key properties of [3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate?
[3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate has a molecular weight of 417.59 g/mol, XLogP of 5.40, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate is sourced from PubChem (CID 22618751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).