methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate

C11H12O6 — CID 96710199

IUPACmethyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate
SMILESCOC(=O)CCC(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C11H12O6/c1-17-10(16)3-2-7(13)11-8(14)4-6(12)5-9(11)15/h4-5,12,14-15H,2-3H2,1H3
InChIKeyDEEYTAOQBKVYAN-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.94
Rot. Bonds4

About methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate

methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate (PubChem CID 96710199) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate
PubChem CID96710199
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Namemethyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate
SMILESCOC(=O)CCC(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C11H12O6/c1-17-10(16)3-2-7(13)11-8(14)4-6(12)5-9(11)15/h4-5,12,14-15H,2-3H2,1H3
InChIKeyDEEYTAOQBKVYAN-UHFFFAOYSA-N
XLogP0.94
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate
CID 96710201
methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate
CID 146011126
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552645
1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
methyl 3-[5-(2-fluoro-4,6-dihydroxybenzoyl)-2-hydroxyphenyl]propanoate
CID 23021513
methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate
CID 82550663
methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552629
methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 82550609
3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 140751635
2-(2-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethanone
CID 905962
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82550346

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate?
The IUPAC name of methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate (CID 96710199) is methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate?
The canonical SMILES for methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate is COC(=O)CCC(=O)c1c(O)cc(O)cc1O.
What is the InChIKey of methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate?
The InChIKey is DEEYTAOQBKVYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-17-10(16)3-2-7(13)11-8(14)4-6(12)5-9(11)15/h4-5,12,14-15H,2-3H2,1H3.
What are the key properties of methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate?
methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate has a molecular weight of 240.21 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate is sourced from PubChem (CID 96710199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).