methyl 2-(3-hydroxyphenyl)-2-oxoacetate

C9H8O4 — CID 19099743

IUPACmethyl 2-(3-hydroxyphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cccc(O)c1
InChIInChI=1S/C9H8O4/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5,10H,1H3
InChIKeyZWXMDALGWNTDDR-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.75
Rot. Bonds2

About methyl 2-(3-hydroxyphenyl)-2-oxoacetate

methyl 2-(3-hydroxyphenyl)-2-oxoacetate (PubChem CID 19099743) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is methyl 2-(3-hydroxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxyphenyl)-2-oxoacetate
PubChem CID19099743
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Namemethyl 2-(3-hydroxyphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cccc(O)c1
InChIInChI=1S/C9H8O4/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5,10H,1H3
InChIKeyZWXMDALGWNTDDR-UHFFFAOYSA-N
XLogP0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(3-hydroxyphenyl)ethane-1,2-dione
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methyl 2-(3-hydroxyphenyl)-3-methoxyprop-2-enoate
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methyl 2-naphthalen-2-yl-2-oxoacetate
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methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate
CID 57384101
N-acetyl-3-hydroxybenzamide
CID 130011909
CID 174830791
CID 174830791
CID 66671873
CID 66671873

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxyphenyl)-2-oxoacetate?
The IUPAC name of methyl 2-(3-hydroxyphenyl)-2-oxoacetate (CID 19099743) is methyl 2-(3-hydroxyphenyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3-hydroxyphenyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(3-hydroxyphenyl)-2-oxoacetate is COC(=O)C(=O)c1cccc(O)c1.
What is the InChIKey of methyl 2-(3-hydroxyphenyl)-2-oxoacetate?
The InChIKey is ZWXMDALGWNTDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5,10H,1H3.
What are the key properties of methyl 2-(3-hydroxyphenyl)-2-oxoacetate?
methyl 2-(3-hydroxyphenyl)-2-oxoacetate has a molecular weight of 180.16 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxyphenyl)-2-oxoacetate is sourced from PubChem (CID 19099743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).