ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate

C16H22O4 — CID 82552592

IUPACethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate
SMILESCCCOc1cc(C)c(C(=O)C(=O)OCC)c(C)c1C
InChIInChI=1S/C16H22O4/c1-6-8-20-13-9-10(3)14(12(5)11(13)4)15(17)16(18)19-7-2/h9H,6-8H2,1-5H3
InChIKeyWQLJWFXZFIXELF-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.15
Rot. Bonds6

About ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate

ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate (PubChem CID 82552592) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate
PubChem CID82552592
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate
SMILESCCCOc1cc(C)c(C(=O)C(=O)OCC)c(C)c1C
InChIInChI=1S/C16H22O4/c1-6-8-20-13-9-10(3)14(12(5)11(13)4)15(17)16(18)19-7-2/h9H,6-8H2,1-5H3
InChIKeyWQLJWFXZFIXELF-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.15
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-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552278
ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate
CID 82552654
ethyl 2-(2,3-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552544
1,2,3,4-tetramethyl-5-propoxybenzene
CID 143028127
ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
CID 82550718
ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate
CID 91655173
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117317823
(2-aminophenyl)-(4-ethoxy-2,3,6-trimethylphenyl)methanone
CID 82266269
2,5-dimethyl-3,6-dipropoxyterephthalic acid
CID 58825396
(E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid
CID 83958665
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate?
The IUPAC name of ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate (CID 82552592) is ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate is CCCOc1cc(C)c(C(=O)C(=O)OCC)c(C)c1C.
What is the InChIKey of ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate?
The InChIKey is WQLJWFXZFIXELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-6-8-20-13-9-10(3)14(12(5)11(13)4)15(17)16(18)19-7-2/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate?
ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate has a molecular weight of 278.35 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate is sourced from PubChem (CID 82552592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).