methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate

C13H18O3 — CID 146319114

IUPACmethyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1ccccc1O
InChIInChI=1S/C13H18O3/c1-13(2,12(15)16-3)9-8-10-6-4-5-7-11(10)14/h4-7,14H,8-9H2,1-3H3
InChIKeyICETXHAGTABGJH-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.52
Rot. Bonds4

About methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate

methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate (PubChem CID 146319114) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate
PubChem CID146319114
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1ccccc1O
InChIInChI=1S/C13H18O3/c1-13(2,12(15)16-3)9-8-10-6-4-5-7-11(10)14/h4-7,14H,8-9H2,1-3H3
InChIKeyICETXHAGTABGJH-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(3-amino-3-methylbutyl)phenol
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2-(2-hydroxyphenyl)ethyl methyl carbonate
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methyl 5-anilino-2,2-dimethyl-5-oxopentanoate
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methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
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methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
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methyl 2-[3-(2-hydroxyphenyl)propanoyl-methylamino]acetate
CID 43409761
2,2-dimethyl-4-(2-methylphenyl)butanoic acid
CID 15063545
methyl 3-[2-(2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropanoate
CID 115233720
methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate
CID 79623968
methyl 3-[[2-(2-chlorophenyl)acetyl]amino]-2,2-dimethylpropanoate
CID 113254769
methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate (CID 146319114) is methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCc1ccccc1O.
What is the InChIKey of methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate?
The InChIKey is ICETXHAGTABGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,12(15)16-3)9-8-10-6-4-5-7-11(10)14/h4-7,14H,8-9H2,1-3H3.
What are the key properties of methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate?
methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate has a molecular weight of 222.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate is sourced from PubChem (CID 146319114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).