propan-2-yl 4-acetylbenzoate

C12H14O3 — CID 10878303

IUPACpropan-2-yl 4-acetylbenzoate
SMILESCC(=O)c1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C12H14O3/c1-8(2)15-12(14)11-6-4-10(5-7-11)9(3)13/h4-8H,1-3H3
InChIKeyDQQVADFLIZSTDK-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.45
Rot. Bonds3

About propan-2-yl 4-acetylbenzoate

propan-2-yl 4-acetylbenzoate (PubChem CID 10878303) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is propan-2-yl 4-acetylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-acetylbenzoate
PubChem CID10878303
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namepropan-2-yl 4-acetylbenzoate
SMILESCC(=O)c1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C12H14O3/c1-8(2)15-12(14)11-6-4-10(5-7-11)9(3)13/h4-8H,1-3H3
InChIKeyDQQVADFLIZSTDK-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
propan-2-yl 4-(4-propan-2-yloxycarbonylphenoxy)benzoate
CID 142863752
zinc propan-2-yl 4-hydroxybenzoate
CID 54602710
propan-2-yl 4-carbonochloridoylbenzoate
CID 91331513
bis(propan-2-yl 4-hydroxybenzoate);zinc
CID 122130630
propan-2-yl 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7938904
propan-2-yl 4-ethylbenzoate
CID 583760
1-methylsulfanylpropan-2-yl 4-acetylbenzoate
CID 75484511
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
pentan-3-yl 4-acetylbenzoate
CID 90396441
propan-2-yl 4-(methylsulfanylmethyl)benzoate
CID 78907964
[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate
CID 144833669

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-acetylbenzoate?
The IUPAC name of propan-2-yl 4-acetylbenzoate (CID 10878303) is propan-2-yl 4-acetylbenzoate.
What is the SMILES notation for propan-2-yl 4-acetylbenzoate?
The canonical SMILES for propan-2-yl 4-acetylbenzoate is CC(=O)c1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-acetylbenzoate?
The InChIKey is DQQVADFLIZSTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(2)15-12(14)11-6-4-10(5-7-11)9(3)13/h4-8H,1-3H3.
What are the key properties of propan-2-yl 4-acetylbenzoate?
propan-2-yl 4-acetylbenzoate has a molecular weight of 206.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-acetylbenzoate is sourced from PubChem (CID 10878303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).