ethyl 2-oxo-2-(4-propylphenyl)acetate

C13H16O3 — CID 2758899

IUPACethyl 2-oxo-2-(4-propylphenyl)acetate
SMILESCCCc1ccc(C(=O)C(=O)OCC)cc1
InChIInChI=1S/C13H16O3/c1-3-5-10-6-8-11(9-7-10)12(14)13(15)16-4-2/h6-9H,3-5H2,1-2H3
InChIKeyCNRWTXQCEJIFSU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.38
Rot. Bonds5

About ethyl 2-oxo-2-(4-propylphenyl)acetate

ethyl 2-oxo-2-(4-propylphenyl)acetate (PubChem CID 2758899) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 2-oxo-2-(4-propylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(4-propylphenyl)acetate
PubChem CID2758899
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 2-oxo-2-(4-propylphenyl)acetate
SMILESCCCc1ccc(C(=O)C(=O)OCC)cc1
InChIInChI=1S/C13H16O3/c1-3-5-10-6-8-11(9-7-10)12(14)13(15)16-4-2/h6-9H,3-5H2,1-2H3
InChIKeyCNRWTXQCEJIFSU-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
CID 117344546
ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate
CID 117489749
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate
CID 117108894
ethyl 2-amino-2-(4-propylphenyl)acetate
CID 116947143
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate
CID 117438595
ethane;4-propylbenzoic acid
CID 91047964
O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate
CID 142771365
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(4-propylphenyl)acetate?
The IUPAC name of ethyl 2-oxo-2-(4-propylphenyl)acetate (CID 2758899) is ethyl 2-oxo-2-(4-propylphenyl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(4-propylphenyl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(4-propylphenyl)acetate is CCCc1ccc(C(=O)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-oxo-2-(4-propylphenyl)acetate?
The InChIKey is CNRWTXQCEJIFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-5-10-6-8-11(9-7-10)12(14)13(15)16-4-2/h6-9H,3-5H2,1-2H3.
What are the key properties of ethyl 2-oxo-2-(4-propylphenyl)acetate?
ethyl 2-oxo-2-(4-propylphenyl)acetate has a molecular weight of 220.27 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(4-propylphenyl)acetate is sourced from PubChem (CID 2758899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).