acetyl 2-(4-methylphenyl)propanoate

C12H14O3 — CID 174752977

IUPACacetyl 2-(4-methylphenyl)propanoate
SMILESCC(=O)OC(=O)C(C)c1ccc(C)cc1
InChIInChI=1S/C12H14O3/c1-8-4-6-11(7-5-8)9(2)12(14)15-10(3)13/h4-7,9H,1-3H3
InChIKeyBGOQFHFCLFDHPX-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.19
Rot. Bonds2

About acetyl 2-(4-methylphenyl)propanoate

acetyl 2-(4-methylphenyl)propanoate (PubChem CID 174752977) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is acetyl 2-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameacetyl 2-(4-methylphenyl)propanoate
PubChem CID174752977
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameacetyl 2-(4-methylphenyl)propanoate
SMILESCC(=O)OC(=O)C(C)c1ccc(C)cc1
InChIInChI=1S/C12H14O3/c1-8-4-6-11(7-5-8)9(2)12(14)15-10(3)13/h4-7,9H,1-3H3
InChIKeyBGOQFHFCLFDHPX-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sulfino 2-(4-methylphenyl)propanoate
CID 91617236
N-methyl-2-(4-methylphenyl)propanehydrazide
CID 116845714
2-(4-methylphenyl)propanoyl sulfite
CID 91617235
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
2-(4-methylphenyl)propanoyl chloride
CID 14946079
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl] acetate
CID 91998811
1-methyl-4-[(E)-3-methylpent-3-en-2-yl]benzene
CID 166116462
1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate
CID 67302946
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(4-methylphenyl)propanoate?
The IUPAC name of acetyl 2-(4-methylphenyl)propanoate (CID 174752977) is acetyl 2-(4-methylphenyl)propanoate.
What is the SMILES notation for acetyl 2-(4-methylphenyl)propanoate?
The canonical SMILES for acetyl 2-(4-methylphenyl)propanoate is CC(=O)OC(=O)C(C)c1ccc(C)cc1.
What is the InChIKey of acetyl 2-(4-methylphenyl)propanoate?
The InChIKey is BGOQFHFCLFDHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-4-6-11(7-5-8)9(2)12(14)15-10(3)13/h4-7,9H,1-3H3.
What are the key properties of acetyl 2-(4-methylphenyl)propanoate?
acetyl 2-(4-methylphenyl)propanoate has a molecular weight of 206.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(4-methylphenyl)propanoate is sourced from PubChem (CID 174752977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).