methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate

C11H14O6 — CID 171895180

IUPACmethyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(O)cc1O
InChIInChI=1S/C11H14O6/c1-17-10(15)5-9(14)11(16)7-3-2-6(12)4-8(7)13/h2-4,9,11-14,16H,5H2,1H3
InChIKeyJJTPZBFZNSHEQL-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.06
Rot. Bonds4

About methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate

methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate (PubChem CID 171895180) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
PubChem CID171895180
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(O)cc1O
InChIInChI=1S/C11H14O6/c1-17-10(15)5-9(14)11(16)7-3-2-6(12)4-8(7)13/h2-4,9,11-14,16H,5H2,1H3
InChIKeyJJTPZBFZNSHEQL-UHFFFAOYSA-N
XLogP0.06
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
CID 171878826
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
CID 171896331
methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate
CID 171895537
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895946

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate (CID 171895180) is methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(O)cc1O.
What is the InChIKey of methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate?
The InChIKey is JJTPZBFZNSHEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-17-10(15)5-9(14)11(16)7-3-2-6(12)4-8(7)13/h2-4,9,11-14,16H,5H2,1H3.
What are the key properties of methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate?
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate has a molecular weight of 242.23 g/mol, XLogP of 0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).