methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate

C12H14O5 — CID 15852024

IUPACmethyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14O5/c1-15-10-5-4-8(7-11(10)16-2)6-9(13)12(14)17-3/h4-5,7H,6H2,1-3H3
InChIKeyUDLRHCDSVRQYPP-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.99
Rot. Bonds5

About methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate

methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate (PubChem CID 15852024) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
PubChem CID15852024
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14O5/c1-15-10-5-4-8(7-11(10)16-2)6-9(13)12(14)17-3/h4-5,7H,6H2,1-3H3
InChIKeyUDLRHCDSVRQYPP-UHFFFAOYSA-N
XLogP0.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
CID 18370867
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate
CID 18371052
2-(3,4-dimethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82725203
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
N'-acetyl-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 799227
N-[2-[(2-chloroacetyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 108575225
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
(E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one
CID 103970851
1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one
CID 66045753

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate (CID 15852024) is methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate is COC(=O)C(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate?
The InChIKey is UDLRHCDSVRQYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-10-5-4-8(7-11(10)16-2)6-9(13)12(14)17-3/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate?
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate has a molecular weight of 238.24 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate is sourced from PubChem (CID 15852024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).