methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate

C15H22O5 — CID 171896182

IUPACmethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C15H22O5/c1-15(2,3)10-7-9(5-6-11(10)16)14(19)12(17)8-13(18)20-4/h5-7,12,14,16-17,19H,8H2,1-4H3
InChIKeyZEOKOAQXYJKACL-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.65
Rot. Bonds4

About methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate

methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate (PubChem CID 171896182) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
PubChem CID171896182
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C15H22O5/c1-15(2,3)10-7-9(5-6-11(10)16)14(19)12(17)8-13(18)20-4/h5-7,12,14,16-17,19H,8H2,1-4H3
InChIKeyZEOKOAQXYJKACL-UHFFFAOYSA-N
XLogP1.65
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872892
3-(3-tert-butyl-4-hydroxyphenyl)-N'-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]-4,4-dimethylpentanehydrazide
CID 54517850
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762
methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895641
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate
CID 171895559

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate (CID 171896182) is methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate?
The InChIKey is ZEOKOAQXYJKACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-15(2,3)10-7-9(5-6-11(10)16)14(19)12(17)8-13(18)20-4/h5-7,12,14,16-17,19H,8H2,1-4H3.
What are the key properties of methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate?
methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate has a molecular weight of 282.34 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).