methyl 4-propanoylbenzoate

C11H12O3 — CID 15666905

IUPACmethyl 4-propanoylbenzoate
SMILESCCC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C11H12O3/c1-3-10(12)8-4-6-9(7-5-8)11(13)14-2/h4-7H,3H2,1-2H3
InChIKeyHJFQWZCJVDZOOO-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.07
Rot. Bonds3

About methyl 4-propanoylbenzoate

methyl 4-propanoylbenzoate (PubChem CID 15666905) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is methyl 4-propanoylbenzoate.

Molecular Properties

Compound Namemethyl 4-propanoylbenzoate
PubChem CID15666905
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namemethyl 4-propanoylbenzoate
SMILESCCC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C11H12O3/c1-3-10(12)8-4-6-9(7-5-8)11(13)14-2/h4-7H,3H2,1-2H3
InChIKeyHJFQWZCJVDZOOO-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-propanoylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-propanoylbenzoate?
The IUPAC name of methyl 4-propanoylbenzoate (CID 15666905) is methyl 4-propanoylbenzoate.
What is the SMILES notation for methyl 4-propanoylbenzoate?
The canonical SMILES for methyl 4-propanoylbenzoate is CCC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-propanoylbenzoate?
The InChIKey is HJFQWZCJVDZOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-10(12)8-4-6-9(7-5-8)11(13)14-2/h4-7H,3H2,1-2H3.
What are the key properties of methyl 4-propanoylbenzoate?
methyl 4-propanoylbenzoate has a molecular weight of 192.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propanoylbenzoate is sourced from PubChem (CID 15666905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).