4-acetamidobutyl acetate

C8H15NO3 — CID 54021643

IUPAC4-acetamidobutyl acetate
SMILESCC(=O)NCCCCOC(C)=O
InChIInChI=1S/C8H15NO3/c1-7(10)9-5-3-4-6-12-8(2)11/h3-6H2,1-2H3,(H,9,10)
InChIKeyKZIDOIUZBLXFCT-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.47
Rot. Bonds5

About 4-acetamidobutyl acetate

4-acetamidobutyl acetate (PubChem CID 54021643) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-acetamidobutyl acetate.

Molecular Properties

Compound Name4-acetamidobutyl acetate
PubChem CID54021643
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name4-acetamidobutyl acetate
SMILESCC(=O)NCCCCOC(C)=O
InChIInChI=1S/C8H15NO3/c1-7(10)9-5-3-4-6-12-8(2)11/h3-6H2,1-2H3,(H,9,10)
InChIKeyKZIDOIUZBLXFCT-UHFFFAOYSA-N
XLogP0.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-acetamidobutyl acetate?
The IUPAC name of 4-acetamidobutyl acetate (CID 54021643) is 4-acetamidobutyl acetate.
What is the SMILES notation for 4-acetamidobutyl acetate?
The canonical SMILES for 4-acetamidobutyl acetate is CC(=O)NCCCCOC(C)=O.
What is the InChIKey of 4-acetamidobutyl acetate?
The InChIKey is KZIDOIUZBLXFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-7(10)9-5-3-4-6-12-8(2)11/h3-6H2,1-2H3,(H,9,10).
What are the key properties of 4-acetamidobutyl acetate?
4-acetamidobutyl acetate has a molecular weight of 173.21 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobutyl acetate is sourced from PubChem (CID 54021643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).