methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate

C13H16O5 — CID 112508924

IUPACmethyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C13H16O5/c1-8(13(15)18-4)12(14)10-7-9(16-2)5-6-11(10)17-3/h5-8H,1-4H3
InChIKeyJKNLNSOAAPXPAW-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.70
Rot. Bonds5

About methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate

methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate (PubChem CID 112508924) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
PubChem CID112508924
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C13H16O5/c1-8(13(15)18-4)12(14)10-7-9(16-2)5-6-11(10)17-3/h5-8H,1-4H3
InChIKeyJKNLNSOAAPXPAW-UHFFFAOYSA-N
XLogP1.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate
CID 112513730
1-(2,5-dimethoxyphenyl)-2-(propan-2-ylamino)propan-1-one
CID 82101101
1-(2,5-dimethoxyphenyl)-2,2-dimethoxyethanone
CID 79492414
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892
methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate
CID 141070388
2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one
CID 82254816
2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)propan-1-one
CID 46307670
6-amino-1-(2,5-dimethoxyphenyl)-2-methylheptan-1-one
CID 116574273
N-(2-aminopropyl)-2,5-dimethoxybenzamide
CID 63731879
(2,5-dimethoxybenzoyl) 2,5-dimethoxybenzoate
CID 122207257
1-(2,5-dimethoxyphenyl)-2-ethoxybutan-1-one
CID 116707667
2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
CID 46307671

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate (CID 112508924) is methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate is COC(=O)C(C)C(=O)c1cc(OC)ccc1OC.
What is the InChIKey of methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate?
The InChIKey is JKNLNSOAAPXPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(13(15)18-4)12(14)10-7-9(16-2)5-6-11(10)17-3/h5-8H,1-4H3.
What are the key properties of methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate?
methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate has a molecular weight of 252.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 112508924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).