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

C13H16O5 — CID 18370867

IUPACmethyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O5/c1-16-11-7-5-9(8-12(11)17-2)4-6-10(14)13(15)18-3/h5,7-8H,4,6H2,1-3H3
InChIKeyOIGDCCLEBDCKRX-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.38
Rot. Bonds6

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

methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate (PubChem CID 18370867) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
PubChem CID18370867
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O5/c1-16-11-7-5-9(8-12(11)17-2)4-6-10(14)13(15)18-3/h5,7-8H,4,6H2,1-3H3
InChIKeyOIGDCCLEBDCKRX-UHFFFAOYSA-N
XLogP1.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
formamido 3-(3,4-dimethoxyphenyl)propanoate
CID 175344538
4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid
CID 82185777
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]butanamide
CID 108574268
methyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370340
3-(3,4-dimethoxyphenyl)-N-hydroxypropanethioamide
CID 88780163
3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate
CID 28830380
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate?
The IUPAC name of methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate (CID 18370867) is methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate.
What is the SMILES notation for methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate?
The canonical SMILES for methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate is COC(=O)C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate?
The InChIKey is OIGDCCLEBDCKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-11-7-5-9(8-12(11)17-2)4-6-10(14)13(15)18-3/h5,7-8H,4,6H2,1-3H3.
What are the key properties of methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate?
methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate has a molecular weight of 252.27 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate is sourced from PubChem (CID 18370867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).