[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate

C12H14O3 — CID 174596845

IUPAC[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)c1cccc(C)c1
InChIInChI=1S/C12H14O3/c1-8-5-4-6-11(7-8)12(14)9(2)15-10(3)13/h4-7,9H,1-3H3
InChIKeyNIUYGMZFHICRNL-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.13
Rot. Bonds3

About [1-(3-methylphenyl)-1-oxopropan-2-yl] acetate

[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate (PubChem CID 174596845) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is [1-(3-methylphenyl)-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate
PubChem CID174596845
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)c1cccc(C)c1
InChIInChI=1S/C12H14O3/c1-8-5-4-6-11(7-8)12(14)9(2)15-10(3)13/h4-7,9H,1-3H3
InChIKeyNIUYGMZFHICRNL-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-(3-methylphenyl)-1-oxopropan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate
CID 71400570
1,2-bis(3-methylphenyl)propan-1-one
CID 145487890
2-methyl-3-(3-methylphenyl)-3-oxopropanamide
CID 121217094
1-(3-methylphenyl)-2-phenylpropan-1-one
CID 13096072
2-(methylamino)-1-(3-methylphenyl)propan-1-one;hydrochloride
CID 71750436
bis(3-methylphenyl)methanone
CID 17848
3-methylbenzamide;2-methylpropane
CID 160767336
[1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid
CID 66796244
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18275173
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16572837
3-methyl-1-(3-methylphenyl)butane-1,2-dione
CID 83697695
2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one
CID 161097677

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-(3-methylphenyl)-1-oxopropan-2-yl] acetate (CID 174596845) is [1-(3-methylphenyl)-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-(3-methylphenyl)-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-(3-methylphenyl)-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)c1cccc(C)c1.
What is the InChIKey of [1-(3-methylphenyl)-1-oxopropan-2-yl] acetate?
The InChIKey is NIUYGMZFHICRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-5-4-6-11(7-8)12(14)9(2)15-10(3)13/h4-7,9H,1-3H3.
What are the key properties of [1-(3-methylphenyl)-1-oxopropan-2-yl] acetate?
[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate has a molecular weight of 206.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 174596845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).