[4-(3-oxobutyl)phenyl] acetate

C12H14O3 — CID 19137

IUPAC[4-(3-oxobutyl)phenyl] acetate
SMILESCC(=O)CCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3
InChIKeyUMIKWXDGXDJQJK-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.13
Rot. Bonds4

About [4-(3-oxobutyl)phenyl] acetate

[4-(3-oxobutyl)phenyl] acetate (PubChem CID 19137) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is [4-(3-oxobutyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3-oxobutyl)phenyl] acetate
PubChem CID19137
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name[4-(3-oxobutyl)phenyl] acetate
SMILESCC(=O)CCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3
InChIKeyUMIKWXDGXDJQJK-UHFFFAOYSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-oxobutyl)phenyl] acetate?
The IUPAC name of [4-(3-oxobutyl)phenyl] acetate (CID 19137) is [4-(3-oxobutyl)phenyl] acetate.
What is the SMILES notation for [4-(3-oxobutyl)phenyl] acetate?
The canonical SMILES for [4-(3-oxobutyl)phenyl] acetate is CC(=O)CCc1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-(3-oxobutyl)phenyl] acetate?
The InChIKey is UMIKWXDGXDJQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3.
What are the key properties of [4-(3-oxobutyl)phenyl] acetate?
[4-(3-oxobutyl)phenyl] acetate has a molecular weight of 206.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxobutyl)phenyl] acetate is sourced from PubChem (CID 19137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).