ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate

C12H15ClO4 — CID 117400438

IUPACethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(C)cc(O)c(Cl)c1C
InChIInChI=1S/C12H15ClO4/c1-4-17-12(16)11(15)9-6(2)5-8(14)10(13)7(9)3/h5,11,14-15H,4H2,1-3H3
InChIKeyFHBBOPYRVHGIDP-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.26
Rot. Bonds3

About ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate

ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate (PubChem CID 117400438) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
PubChem CID117400438
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Nameethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(C)cc(O)c(Cl)c1C
InChIInChI=1S/C12H15ClO4/c1-4-17-12(16)11(15)9-6(2)5-8(14)10(13)7(9)3/h5,11,14-15H,4H2,1-3H3
InChIKeyFHBBOPYRVHGIDP-UHFFFAOYSA-N
XLogP2.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-bromo-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117487979
ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate
CID 117388878
methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117369055
ethyl 2-(5-chloro-2,3-dimethylphenyl)-2-hydroxyacetate
CID 117358770
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate
CID 67126334
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate
CID 117433354
ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117492075
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
4-(2-aminopropyl)-2-chloro-3,5-dimethylphenol
CID 117304826
ethyl 2-hydroxy-2-(3-hydroxy-2-methylphenyl)acetate
CID 117300125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate (CID 117400438) is ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1c(C)cc(O)c(Cl)c1C.
What is the InChIKey of ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate?
The InChIKey is FHBBOPYRVHGIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-4-17-12(16)11(15)9-6(2)5-8(14)10(13)7(9)3/h5,11,14-15H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate?
ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate has a molecular weight of 258.70 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117400438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).