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

C13H16O5 — CID 112501653

IUPACmethyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)C(C)c1cc(OC)ccc1OC
InChIInChI=1S/C13H16O5/c1-8(12(14)13(15)18-4)10-7-9(16-2)5-6-11(10)17-3/h5-8H,1-4H3
InChIKeyTYLOENOCTMFKKF-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.55
Rot. Bonds5

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

methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate (PubChem CID 112501653) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate
PubChem CID112501653
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)C(C)c1cc(OC)ccc1OC
InChIInChI=1S/C13H16O5/c1-8(12(14)13(15)18-4)10-7-9(16-2)5-6-11(10)17-3/h5-8H,1-4H3
InChIKeyTYLOENOCTMFKKF-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate
CID 66289214
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
3-(2,5-dimethoxyphenyl)pentane-2,4-dione
CID 98661157
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
2-(2,5-dimethoxyphenyl)-2-(methylamino)acetamide
CID 60795865
1-(2,5-dimethoxyphenyl)-2-(propan-2-ylamino)propan-1-ol
CID 6080
(2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-ethoxybutanamide
CID 94666737
(2R)-2-chloro-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 51683041
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
2-(2,5-dimethoxyphenyl)propanal
CID 596766
(1S)-1-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 40516621

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate?
The IUPAC name of methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate (CID 112501653) is methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate.
What is the SMILES notation for methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate?
The canonical SMILES for methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate is COC(=O)C(=O)C(C)c1cc(OC)ccc1OC.
What is the InChIKey of methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate?
The InChIKey is TYLOENOCTMFKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(12(14)13(15)18-4)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-oxobutanoate?
methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate has a molecular weight of 252.27 g/mol, XLogP of 1.55, 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-oxobutanoate is sourced from PubChem (CID 112501653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).