butyl 4-(2-oxoethyl)benzoate

C13H16O3 — CID 89220146

IUPACbutyl 4-(2-oxoethyl)benzoate
SMILESCCCCOC(=O)c1ccc(CC=O)cc1
InChIInChI=1S/C13H16O3/c1-2-3-10-16-13(15)12-6-4-11(5-7-12)8-9-14/h4-7,9H,2-3,8,10H2,1H3
InChIKeyXGYRGESQIFMIPU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.38
Rot. Bonds6

About butyl 4-(2-oxoethyl)benzoate

butyl 4-(2-oxoethyl)benzoate (PubChem CID 89220146) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is butyl 4-(2-oxoethyl)benzoate.

Molecular Properties

Compound Namebutyl 4-(2-oxoethyl)benzoate
PubChem CID89220146
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namebutyl 4-(2-oxoethyl)benzoate
SMILESCCCCOC(=O)c1ccc(CC=O)cc1
InChIInChI=1S/C13H16O3/c1-2-3-10-16-13(15)12-6-4-11(5-7-12)8-9-14/h4-7,9H,2-3,8,10H2,1H3
InChIKeyXGYRGESQIFMIPU-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(hydroxymethyl)benzoate
CID 54464600
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 4-(methylsulfonylmethyl)benzoate
CID 112723686
azane;butyl 4-aminobenzoate
CID 175088613
(111C)butyl benzoate
CID 11994383
hexadecyl 4-butylbenzoate
CID 530539
1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate
CID 91692843
heptyl 4-butylbenzoate
CID 530533

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-oxoethyl)benzoate?
The IUPAC name of butyl 4-(2-oxoethyl)benzoate (CID 89220146) is butyl 4-(2-oxoethyl)benzoate.
What is the SMILES notation for butyl 4-(2-oxoethyl)benzoate?
The canonical SMILES for butyl 4-(2-oxoethyl)benzoate is CCCCOC(=O)c1ccc(CC=O)cc1.
What is the InChIKey of butyl 4-(2-oxoethyl)benzoate?
The InChIKey is XGYRGESQIFMIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-10-16-13(15)12-6-4-11(5-7-12)8-9-14/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of butyl 4-(2-oxoethyl)benzoate?
butyl 4-(2-oxoethyl)benzoate has a molecular weight of 220.27 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-oxoethyl)benzoate is sourced from PubChem (CID 89220146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).