2-(2-ethylphenyl)-2-oxoacetic acid;hydrate

C10H12O4 — CID 174608087

IUPAC2-(2-ethylphenyl)-2-oxoacetic acid;hydrate
SMILESCCc1ccccc1C(=O)C(=O)O.O
InChIInChI=1S/C10H10O3.H2O/c1-2-7-5-3-4-6-8(7)9(11)10(12)13;/h3-6H,2H2,1H3,(H,12,13);1H2
InChIKeyMPPGGPXEPFASAH-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.69
Rot. Bonds3

About 2-(2-ethylphenyl)-2-oxoacetic acid;hydrate

2-(2-ethylphenyl)-2-oxoacetic acid;hydrate (PubChem CID 174608087) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-2-oxoacetic acid;hydrate.

Molecular Properties

Compound Name2-(2-ethylphenyl)-2-oxoacetic acid;hydrate
PubChem CID174608087
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2-(2-ethylphenyl)-2-oxoacetic acid;hydrate
SMILESCCc1ccccc1C(=O)C(=O)O.O
InChIInChI=1S/C10H10O3.H2O/c1-2-7-5-3-4-6-8(7)9(11)10(12)13;/h3-6H,2H2,1H3,(H,12,13);1H2
InChIKeyMPPGGPXEPFASAH-UHFFFAOYSA-N
XLogP0.69
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-ethylphenyl)-2-oxoacetic acid;hydrate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid
CID 157055154
2-[2-(bromomethyl)phenyl]-2-oxoacetic acid
CID 18629528
2-ethylbenzoic acid;tungsten
CID 23518478
2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
2-oxo-2-[2-(2-phenylethyl)phenyl]acetic acid
CID 19024124
2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid
CID 174329046
carbonic acid;1,2-diethylbenzene
CID 89388803
butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid
CID 67825898
2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid
CID 73011832
bis(2-ethylbenzoate);lead(2+)
CID 101297382
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
barium(2+);bis(2-ethylbenzoate)
CID 101299927

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)-2-oxoacetic acid;hydrate?
The IUPAC name of 2-(2-ethylphenyl)-2-oxoacetic acid;hydrate (CID 174608087) is 2-(2-ethylphenyl)-2-oxoacetic acid;hydrate.
What is the SMILES notation for 2-(2-ethylphenyl)-2-oxoacetic acid;hydrate?
The canonical SMILES for 2-(2-ethylphenyl)-2-oxoacetic acid;hydrate is CCc1ccccc1C(=O)C(=O)O.O.
What is the InChIKey of 2-(2-ethylphenyl)-2-oxoacetic acid;hydrate?
The InChIKey is MPPGGPXEPFASAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3.H2O/c1-2-7-5-3-4-6-8(7)9(11)10(12)13;/h3-6H,2H2,1H3,(H,12,13);1H2.
What are the key properties of 2-(2-ethylphenyl)-2-oxoacetic acid;hydrate?
2-(2-ethylphenyl)-2-oxoacetic acid;hydrate has a molecular weight of 196.20 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)-2-oxoacetic acid;hydrate is sourced from PubChem (CID 174608087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).