2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid

C12H12O5 — CID 73011832

IUPAC2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid
SMILESCCc1cccc(C(=O)C(=O)O)c1OC(C)=O
InChIInChI=1S/C12H12O5/c1-3-8-5-4-6-9(10(14)12(15)16)11(8)17-7(2)13/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyLKSXKKPOIXYLHW-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.44
Rot. Bonds4

About 2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid

2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid (PubChem CID 73011832) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid
PubChem CID73011832
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid
SMILESCCc1cccc(C(=O)C(=O)O)c1OC(C)=O
InChIInChI=1S/C12H12O5/c1-3-8-5-4-6-9(10(14)12(15)16)11(8)17-7(2)13/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyLKSXKKPOIXYLHW-UHFFFAOYSA-N
XLogP1.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-diethylphenyl) acetate
CID 23273842
2-(2-ethylphenyl)-2-oxoacetic acid;hydrate
CID 174608087
2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
CID 101156001
2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid
CID 117299870
(2-ethyl-6-formylphenyl) acetate
CID 156902957
[2-(cyanomethyl)-6-ethylphenyl] acetate
CID 150549275
ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid
CID 157055154
3-acetyl-2-acetyloxybenzoic acid
CID 18432402
[2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate
CID 142783849
3-ethyl-2-sulfooxybenzoic acid
CID 175259291
2-(2-ethyl-3-methoxyphenyl)-2-oxoacetic acid
CID 67245601
2-acetyloxy-3-(1-aminopropyl)benzoic acid
CID 68635427

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid (CID 73011832) is 2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid is CCc1cccc(C(=O)C(=O)O)c1OC(C)=O.
What is the InChIKey of 2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid?
The InChIKey is LKSXKKPOIXYLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-3-8-5-4-6-9(10(14)12(15)16)11(8)17-7(2)13/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid?
2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid has a molecular weight of 236.22 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 73011832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).