butyl 4-acetamidobenzoate

C13H17NO3 — CID 2298826

IUPACbutyl 4-acetamidobenzoate
SMILESCCCCOC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H17NO3/c1-3-4-9-17-13(16)11-5-7-12(8-6-11)14-10(2)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyTYCZFKFSOQONBM-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.60
Rot. Bonds5

About butyl 4-acetamidobenzoate

butyl 4-acetamidobenzoate (PubChem CID 2298826) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is butyl 4-acetamidobenzoate.

Molecular Properties

Compound Namebutyl 4-acetamidobenzoate
PubChem CID2298826
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebutyl 4-acetamidobenzoate
SMILESCCCCOC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H17NO3/c1-3-4-9-17-13(16)11-5-7-12(8-6-11)14-10(2)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyTYCZFKFSOQONBM-UHFFFAOYSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.60
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 butyl 4-acetamidobenzoate?
The IUPAC name of butyl 4-acetamidobenzoate (CID 2298826) is butyl 4-acetamidobenzoate.
What is the SMILES notation for butyl 4-acetamidobenzoate?
The canonical SMILES for butyl 4-acetamidobenzoate is CCCCOC(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of butyl 4-acetamidobenzoate?
The InChIKey is TYCZFKFSOQONBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-4-9-17-13(16)11-5-7-12(8-6-11)14-10(2)15/h5-8H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of butyl 4-acetamidobenzoate?
butyl 4-acetamidobenzoate has a molecular weight of 235.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-acetamidobenzoate is sourced from PubChem (CID 2298826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).