butanoyl 4-acetylbenzoate

C13H14O4 — CID 90972427

IUPACbutanoyl 4-acetylbenzoate
SMILESCCCC(=O)OC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H14O4/c1-3-4-12(15)17-13(16)11-7-5-10(6-8-11)9(2)14/h5-8H,3-4H2,1-2H3
InChIKeyBGLVWMBQIIRWQW-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.37
Rot. Bonds4

About butanoyl 4-acetylbenzoate

butanoyl 4-acetylbenzoate (PubChem CID 90972427) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is butanoyl 4-acetylbenzoate.

Molecular Properties

Compound Namebutanoyl 4-acetylbenzoate
PubChem CID90972427
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namebutanoyl 4-acetylbenzoate
SMILESCCCC(=O)OC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H14O4/c1-3-4-12(15)17-13(16)11-7-5-10(6-8-11)9(2)14/h5-8H,3-4H2,1-2H3
InChIKeyBGLVWMBQIIRWQW-UHFFFAOYSA-N
XLogP2.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanoyl 4-acetylbenzoate?
The IUPAC name of butanoyl 4-acetylbenzoate (CID 90972427) is butanoyl 4-acetylbenzoate.
What is the SMILES notation for butanoyl 4-acetylbenzoate?
The canonical SMILES for butanoyl 4-acetylbenzoate is CCCC(=O)OC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of butanoyl 4-acetylbenzoate?
The InChIKey is BGLVWMBQIIRWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-4-12(15)17-13(16)11-7-5-10(6-8-11)9(2)14/h5-8H,3-4H2,1-2H3.
What are the key properties of butanoyl 4-acetylbenzoate?
butanoyl 4-acetylbenzoate has a molecular weight of 234.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 4-acetylbenzoate is sourced from PubChem (CID 90972427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).