methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate

C16H22O4 — CID 82552629

IUPACmethyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
SMILESCCOc1cc(C)c(C(=O)CCC(=O)OC)c(C)c1C
InChIInChI=1S/C16H22O4/c1-6-20-14-9-10(2)16(12(4)11(14)3)13(17)7-8-15(18)19-5/h9H,6-8H2,1-5H3
InChIKeyPWDXEQKMDBKYEZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.15
Rot. Bonds6

About methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate

methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate (PubChem CID 82552629) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
PubChem CID82552629
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
SMILESCCOc1cc(C)c(C(=O)CCC(=O)OC)c(C)c1C
InChIInChI=1S/C16H22O4/c1-6-20-14-9-10(2)16(12(4)11(14)3)13(17)7-8-15(18)19-5/h9H,6-8H2,1-5H3
InChIKeyPWDXEQKMDBKYEZ-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

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Related Compounds

methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552645
methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate
CID 82553262
methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate
CID 82550382
methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate
CID 146011126
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
CID 82350072
1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone
CID 116829931
ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate
CID 24727732
(4-ethoxy-2,3,6-trimethylphenyl)-piperidin-4-ylmethanone
CID 82552625
(2-aminophenyl)-(4-ethoxy-2,3,6-trimethylphenyl)methanone
CID 82266269
methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate
CID 96710199
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82550346

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate (CID 82552629) is methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate is CCOc1cc(C)c(C(=O)CCC(=O)OC)c(C)c1C.
What is the InChIKey of methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate?
The InChIKey is PWDXEQKMDBKYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-6-20-14-9-10(2)16(12(4)11(14)3)13(17)7-8-15(18)19-5/h9H,6-8H2,1-5H3.
What are the key properties of methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate?
methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate 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 methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 82552629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).