methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate

C18H28O3 — CID 67816552

IUPACmethyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H28O3/c1-16(2,3)18(15(20)21-7,17(4,5)6)12-13-8-10-14(19)11-9-13/h8-11,19H,12H2,1-7H3
InChIKeyUUJGXRZAOCNFFF-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.19
Rot. Bonds3

About methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate

methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate (PubChem CID 67816552) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate
PubChem CID67816552
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H28O3/c1-16(2,3)18(15(20)21-7,17(4,5)6)12-13-8-10-14(19)11-9-13/h8-11,19H,12H2,1-7H3
InChIKeyUUJGXRZAOCNFFF-UHFFFAOYSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate
CID 102312983
methyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanoate
CID 43726104
dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate
CID 72792522
methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride
CID 86742825
methyl 2-hydroxy-2-(4-hydroxyphenyl)propanoate
CID 572033
[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
CID 77246298
[(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
CID 66988940
(2R)-2-amino-3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 90178447
1-(4-hydroxyphenyl)propane-2,2-diol
CID 71429856
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate
CID 87162780

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate (CID 67816552) is methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate is COC(=O)C(Cc1ccc(O)cc1)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate?
The InChIKey is UUJGXRZAOCNFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-16(2,3)18(15(20)21-7,17(4,5)6)12-13-8-10-14(19)11-9-13/h8-11,19H,12H2,1-7H3.
What are the key properties of methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate?
methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate has a molecular weight of 292.42 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 67816552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).