tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate

C14H18O5 — CID 102421540

IUPACtert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
SMILESCOc1ccc(C(=O)C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C14H18O5/c1-14(2,3)19-13(16)12(15)10-7-6-9(17-4)8-11(10)18-5/h6-8H,1-5H3
InChIKeyZGXLSWQGMDBFLK-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.23
Rot. Bonds4

About tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate

tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate (PubChem CID 102421540) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
PubChem CID102421540
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nametert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
SMILESCOc1ccc(C(=O)C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C14H18O5/c1-14(2,3)19-13(16)12(15)10-7-6-9(17-4)8-11(10)18-5/h6-8H,1-5H3
InChIKeyZGXLSWQGMDBFLK-UHFFFAOYSA-N
XLogP2.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.23
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

tert-butyl 2,4-dimethoxybenzoate
CID 63897355
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoate
CID 6947027
tert-butyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 174759761
methyl 2-(2,4-dimethoxyphenyl)prop-2-enoate
CID 116843206
3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one
CID 146006279
(2,4-dimethoxybenzoyl)oxycarbonyl 2,4-dimethoxybenzoate
CID 171476388
cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
CID 10023300
1-(2,4-dimethoxyphenyl)-2-methyl-2-phenylpropan-1-one
CID 63084833
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate (CID 102421540) is tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate is COc1ccc(C(=O)C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate?
The InChIKey is ZGXLSWQGMDBFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-14(2,3)19-13(16)12(15)10-7-6-9(17-4)8-11(10)18-5/h6-8H,1-5H3.
What are the key properties of tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate?
tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate has a molecular weight of 266.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 102421540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).