methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate

C12H16O4 — CID 117108610

IUPACmethyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate
SMILESCOC(=O)C(O)c1ccccc1C(C)(C)O
InChIInChI=1S/C12H16O4/c1-12(2,15)9-7-5-4-6-8(9)10(13)11(14)16-3/h4-7,10,13,15H,1-3H3
InChIKeyPLWXLEMLLWIZAF-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.12
Rot. Bonds3

About methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate

methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate (PubChem CID 117108610) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate
PubChem CID117108610
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate
SMILESCOC(=O)C(O)c1ccccc1C(C)(C)O
InChIInChI=1S/C12H16O4/c1-12(2,15)9-7-5-4-6-8(9)10(13)11(14)16-3/h4-7,10,13,15H,1-3H3
InChIKeyPLWXLEMLLWIZAF-UHFFFAOYSA-N
XLogP1.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-[2-(2-fluoropropyl)phenyl]-2-hydroxyacetate
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methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate
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methyl 2-hydroxy-2-(2-methyl-3-pyridinyl)acetate
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methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate
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methyl 2-(3-bromo-2-fluorophenyl)-2-hydroxyacetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate (CID 117108610) is methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate is COC(=O)C(O)c1ccccc1C(C)(C)O.
What is the InChIKey of methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate?
The InChIKey is PLWXLEMLLWIZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2,15)9-7-5-4-6-8(9)10(13)11(14)16-3/h4-7,10,13,15H,1-3H3.
What are the key properties of methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate?
methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate has a molecular weight of 224.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate is sourced from PubChem (CID 117108610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).