methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate

C14H16O7 — CID 171865006

IUPACmethyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(=O)c1ccc(C(O)C(O)C(=O)OC)cc1
InChIInChI=1S/C14H16O7/c1-3-21-14(19)11(16)9-6-4-8(5-7-9)10(15)12(17)13(18)20-2/h4-7,10,12,15,17H,3H2,1-2H3
InChIKeyREADRTJSTWBFJA-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.00
Rot. Bonds6

About methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate

methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate (PubChem CID 171865006) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate
PubChem CID171865006
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Namemethyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(=O)c1ccc(C(O)C(O)C(=O)OC)cc1
InChIInChI=1S/C14H16O7/c1-3-21-14(19)11(16)9-6-4-8(5-7-9)10(15)12(17)13(18)20-2/h4-7,10,12,15,17H,3H2,1-2H3
InChIKeyREADRTJSTWBFJA-UHFFFAOYSA-N
XLogP-0.00
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate
CID 171866592
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate
CID 171885794
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
CID 117344546
ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate
CID 171866964
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl 2-oxo-2-phenylacetate
CID 15349
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
CID 171864392

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate (CID 171865006) is methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate is CCOC(=O)C(=O)c1ccc(C(O)C(O)C(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate?
The InChIKey is READRTJSTWBFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-3-21-14(19)11(16)9-6-4-8(5-7-9)10(15)12(17)13(18)20-2/h4-7,10,12,15,17H,3H2,1-2H3.
What are the key properties of methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate?
methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate has a molecular weight of 296.28 g/mol, XLogP of -0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).