3-(3-ethylphenyl)-3-oxopropanoic acid

C11H12O3 — CID 55267512

IUPAC3-(3-ethylphenyl)-3-oxopropanoic acid
SMILESCCc1cccc(C(=O)CC(=O)O)c1
InChIInChI=1S/C11H12O3/c1-2-8-4-3-5-9(6-8)10(12)7-11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyMCBDPMRAJRQDLO-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.91
Rot. Bonds4

About 3-(3-ethylphenyl)-3-oxopropanoic acid

3-(3-ethylphenyl)-3-oxopropanoic acid (PubChem CID 55267512) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-(3-ethylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-ethylphenyl)-3-oxopropanoic acid
PubChem CID55267512
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-(3-ethylphenyl)-3-oxopropanoic acid
SMILESCCc1cccc(C(=O)CC(=O)O)c1
InChIInChI=1S/C11H12O3/c1-2-8-4-3-5-9(6-8)10(12)7-11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyMCBDPMRAJRQDLO-UHFFFAOYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
3-ethylbenzoic acid;propane
CID 177324794
3-ethyl-N-methylbenzamide
CID 59115297
1-(3-ethylphenyl)octan-1-one
CID 115788827
3-(tert-butylamino)-1-(3-ethylphenyl)propan-1-one
CID 116557940
3-amino-1-(3-ethylphenyl)pentan-1-one
CID 116609074
chloro 3-ethylbenzoate
CID 142246460
sulfanyl 3-ethylbenzoate
CID 89208053
3-ethylbenzoic acid;isocyanic acid;hydrochloride
CID 173457186
3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid
CID 174999320
2-dimethylphosphoryloxy-1-(3-ethylphenyl)ethanone
CID 174508962
6-amino-1-(3-ethylphenyl)hexan-1-one
CID 116550033

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(3-ethylphenyl)-3-oxopropanoic acid (CID 55267512) is 3-(3-ethylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-ethylphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-ethylphenyl)-3-oxopropanoic acid is CCc1cccc(C(=O)CC(=O)O)c1.
What is the InChIKey of 3-(3-ethylphenyl)-3-oxopropanoic acid?
The InChIKey is MCBDPMRAJRQDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-8-4-3-5-9(6-8)10(12)7-11(13)14/h3-6H,2,7H2,1H3,(H,13,14).
What are the key properties of 3-(3-ethylphenyl)-3-oxopropanoic acid?
3-(3-ethylphenyl)-3-oxopropanoic acid has a molecular weight of 192.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 55267512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).