ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate

C14H20O4 — CID 117383969

IUPACethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cccc(C(C)(C)C)c1O
InChIInChI=1S/C14H20O4/c1-5-18-13(17)12(16)9-7-6-8-10(11(9)15)14(2,3)4/h6-8,12,15-16H,5H2,1-4H3
InChIKeyIANAMQXHTYJVGM-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.29
Rot. Bonds3

About ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate

ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate (PubChem CID 117383969) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate
PubChem CID117383969
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cccc(C(C)(C)C)c1O
InChIInChI=1S/C14H20O4/c1-5-18-13(17)12(16)9-7-6-8-10(11(9)15)14(2,3)4/h6-8,12,15-16H,5H2,1-4H3
InChIKeyIANAMQXHTYJVGM-UHFFFAOYSA-N
XLogP2.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 10198230
ethyl 2-(3-chloro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117333177
ethyl 2-hydroxy-2-(3-hydroxy-2-methylphenyl)acetate
CID 117300125
2-tert-butyl-6-[1-(3-tert-butyl-2-hydroxyphenyl)hexyl]phenol
CID 15123945
ethyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117420045
ethyl 2-hydroxy-2-(2-pentan-3-ylphenyl)acetate
CID 117379559
ethyl 2-[2-(1,2-dihydroxyethyl)phenyl]-2-hydroxyacetate
CID 117352981
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 2-[2-(fluoromethyl)phenyl]-2-hydroxyacetate
CID 117302711
ethyl 2-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117481023
2,6-ditert-butylphenol;methyl propanoate
CID 174866169
ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate (CID 117383969) is ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1cccc(C(C)(C)C)c1O.
What is the InChIKey of ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate?
The InChIKey is IANAMQXHTYJVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-18-13(17)12(16)9-7-6-8-10(11(9)15)14(2,3)4/h6-8,12,15-16H,5H2,1-4H3.
What are the key properties of ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate?
ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate has a molecular weight of 252.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117383969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).