ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate

C15H20O4 — CID 82552278

IUPACethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
SMILESCCCOc1cc(C)c(C(=O)C(=O)OCC)cc1C
InChIInChI=1S/C15H20O4/c1-5-7-19-13-9-10(3)12(8-11(13)4)14(16)15(17)18-6-2/h8-9H,5-7H2,1-4H3
InChIKeyOYAIDJIOBCWIKJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.84
Rot. Bonds6

About ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate

ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate (PubChem CID 82552278) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
PubChem CID82552278
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
SMILESCCCOc1cc(C)c(C(=O)C(=O)OCC)cc1C
InChIInChI=1S/C15H20O4/c1-5-7-19-13-9-10(3)12(8-11(13)4)14(16)15(17)18-6-2/h8-9H,5-7H2,1-4H3
InChIKeyOYAIDJIOBCWIKJ-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate
CID 82552592
2-chloro-1-(2,5-dimethyl-4-propoxyphenyl)ethanone
CID 82053559
ethyl 2-(2,3-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552544
1-(2,5-dimethyl-4-propoxyphenyl)-2-ethylsulfanylethanone
CID 82053584
(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
CID 82053552
1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione
CID 94686162
ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate
CID 91655173
1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
CID 82053582
methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82552291
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate
CID 82552294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate (CID 82552278) is ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate is CCCOc1cc(C)c(C(=O)C(=O)OCC)cc1C.
What is the InChIKey of ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate?
The InChIKey is OYAIDJIOBCWIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-7-19-13-9-10(3)12(8-11(13)4)14(16)15(17)18-6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate?
ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate has a molecular weight of 264.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 82552278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).