tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate

C15H20O5 — CID 122212187

IUPACtert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate
SMILESCOc1cccc(C(O)(C(C)=O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20O5/c1-10(16)15(18,13(17)20-14(2,3)4)11-7-6-8-12(9-11)19-5/h6-9,18H,1-5H3
InChIKeyWIJRZXJMDVEMLJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.81
Rot. Bonds4

About tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate

tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate (PubChem CID 122212187) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate
PubChem CID122212187
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Nametert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate
SMILESCOc1cccc(C(O)(C(C)=O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20O5/c1-10(16)15(18,13(17)20-14(2,3)4)11-7-6-8-12(9-11)19-5/h6-9,18H,1-5H3
InChIKeyWIJRZXJMDVEMLJ-UHFFFAOYSA-N
XLogP1.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxotetradecanoate
CID 122212196
2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 129319861
(2S)-2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393509
3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91405046
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
1-fluoro-1-(3-methoxyphenyl)ethanol
CID 174577353
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
(2R)-3-methoxy-2-(3-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 11085823
(1S)-1-(3-methoxyphenyl)-1-phenylethanol
CID 29415940
(2S)-1,1,1-trifluoro-2-(3-methoxyphenyl)propan-2-ol
CID 166750619
1-(3-methoxyphenyl)-1-phenylethanol
CID 15680503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate?
The IUPAC name of tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate (CID 122212187) is tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate is COc1cccc(C(O)(C(C)=O)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate?
The InChIKey is WIJRZXJMDVEMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-10(16)15(18,13(17)20-14(2,3)4)11-7-6-8-12(9-11)19-5/h6-9,18H,1-5H3.
What are the key properties of tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate?
tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate has a molecular weight of 280.32 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate is sourced from PubChem (CID 122212187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).