(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate

C15H20O5 — CID 11403242

IUPAC(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
SMILESCCOC(=O)C(C)(C)C(O)COC(=O)c1ccccc1
InChIInChI=1S/C15H20O5/c1-4-19-14(18)15(2,3)12(16)10-20-13(17)11-8-6-5-7-9-11/h5-9,12,16H,4,10H2,1-3H3
InChIKeyDQTXPALATHMEKY-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.79
Rot. Bonds6

About (4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate

(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate (PubChem CID 11403242) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate.

Molecular Properties

Compound Name(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
PubChem CID11403242
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
SMILESCCOC(=O)C(C)(C)C(O)COC(=O)c1ccccc1
InChIInChI=1S/C15H20O5/c1-4-19-14(18)15(2,3)12(16)10-20-13(17)11-8-6-5-7-9-11/h5-9,12,16H,4,10H2,1-3H3
InChIKeyDQTXPALATHMEKY-UHFFFAOYSA-N
XLogP1.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
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CID 158970570
CID 158970570
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
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(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate?
The IUPAC name of (4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate (CID 11403242) is (4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate.
What is the SMILES notation for (4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate?
The canonical SMILES for (4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate is CCOC(=O)C(C)(C)C(O)COC(=O)c1ccccc1.
What is the InChIKey of (4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate?
The InChIKey is DQTXPALATHMEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-19-14(18)15(2,3)12(16)10-20-13(17)11-8-6-5-7-9-11/h5-9,12,16H,4,10H2,1-3H3.
What are the key properties of (4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate?
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate has a molecular weight of 280.32 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate is sourced from PubChem (CID 11403242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).