propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate

C13H16O3 — CID 22925329

IUPACpropan-2-yl 3-(4-methylphenyl)-3-oxopropanoate
SMILESCc1ccc(C(=O)CC(=O)OC(C)C)cc1
InChIInChI=1S/C13H16O3/c1-9(2)16-13(15)8-12(14)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyHMNNUAXSAHLRGQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.52
Rot. Bonds4

About propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate

propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate (PubChem CID 22925329) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-methylphenyl)-3-oxopropanoate
PubChem CID22925329
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namepropan-2-yl 3-(4-methylphenyl)-3-oxopropanoate
SMILESCc1ccc(C(=O)CC(=O)OC(C)C)cc1
InChIInChI=1S/C13H16O3/c1-9(2)16-13(15)8-12(14)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyHMNNUAXSAHLRGQ-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.52
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

propan-2-yl 3-oxo-3-pyridin-4-ylpropanoate
CID 22925238
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
propan-2-yl (3R)-3-(4-methylphenyl)butanoate
CID 101090137
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 116836430
phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 175385549
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
propan-2-yl 2-(6-methyl-2H-indazol-3-yl)acetate
CID 170985533
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate?
The IUPAC name of propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate (CID 22925329) is propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate?
The canonical SMILES for propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate is Cc1ccc(C(=O)CC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate?
The InChIKey is HMNNUAXSAHLRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(2)16-13(15)8-12(14)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3.
What are the key properties of propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate?
propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate has a molecular weight of 220.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 22925329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).