ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate

C15H20O6 — CID 125468371

IUPACethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate
SMILESCCOC(=O)C[C@H](O)COc1ccccc1C(=O)OCC
InChIInChI=1S/C15H20O6/c1-3-19-14(17)9-11(16)10-21-13-8-6-5-7-12(13)15(18)20-4-2/h5-8,11,16H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyGIPOJUMDMYVKOD-NSHDSACASA-N
MW296.32 g/mol
LogP1.56
Rot. Bonds8

About ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate

ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate (PubChem CID 125468371) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate
PubChem CID125468371
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nameethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate
SMILESCCOC(=O)C[C@H](O)COc1ccccc1C(=O)OCC
InChIInChI=1S/C15H20O6/c1-3-19-14(17)9-11(16)10-21-13-8-6-5-7-12(13)15(18)20-4-2/h5-8,11,16H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyGIPOJUMDMYVKOD-NSHDSACASA-N
XLogP1.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate 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-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate
CID 71171913
ethyl 2-(3-methoxypropoxy)benzoate
CID 54075069
methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate
CID 13040919
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate
CID 129404710
ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 10448213
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate
CID 19622898
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate
CID 142703345
2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
CID 141305923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate?
The IUPAC name of ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate (CID 125468371) is ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate.
What is the SMILES notation for ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate?
The canonical SMILES for ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate is CCOC(=O)C[C@H](O)COc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate?
The InChIKey is GIPOJUMDMYVKOD-NSHDSACASA-N. The full InChI is InChI=1S/C15H20O6/c1-3-19-14(17)9-11(16)10-21-13-8-6-5-7-12(13)15(18)20-4-2/h5-8,11,16H,3-4,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate?
ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate has a molecular weight of 296.32 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate is sourced from PubChem (CID 125468371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).