ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate

C15H22O3 — CID 117379558

IUPACethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate
SMILESCCOC(=O)C(O)c1cccc(C(CC)CC)c1
InChIInChI=1S/C15H22O3/c1-4-11(5-2)12-8-7-9-13(10-12)14(16)15(17)18-6-3/h7-11,14,16H,4-6H2,1-3H3
InChIKeySUCAWJQYNXWHBM-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.19
Rot. Bonds6

About ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate

ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate (PubChem CID 117379558) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate
PubChem CID117379558
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate
SMILESCCOC(=O)C(O)c1cccc(C(CC)CC)c1
InChIInChI=1S/C15H22O3/c1-4-11(5-2)12-8-7-9-13(10-12)14(16)15(17)18-6-3/h7-11,14,16H,4-6H2,1-3H3
InChIKeySUCAWJQYNXWHBM-UHFFFAOYSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetate
CID 117367197
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
ethyl 2-[3-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
CID 117353293
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl 2-hydroxy-2-(2-pentan-3-ylphenyl)acetate
CID 117379559
ethyl 2-hydroxy-2-[3-(1-methoxycyclopropyl)phenyl]acetate
CID 117108760
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl 2-(3-cyclopentyloxyphenyl)-2-hydroxyacetate
CID 117415048
ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate
CID 69352259

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate (CID 117379558) is ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate is CCOC(=O)C(O)c1cccc(C(CC)CC)c1.
What is the InChIKey of ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate?
The InChIKey is SUCAWJQYNXWHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-11(5-2)12-8-7-9-13(10-12)14(16)15(17)18-6-3/h7-11,14,16H,4-6H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate?
ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate has a molecular weight of 250.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate is sourced from PubChem (CID 117379558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).