ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate

C16H22O4 — CID 106792938

IUPACethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(=O)c1ccc(C)cc1OC)C(C)C
InChIInChI=1S/C16H22O4/c1-6-20-16(18)14(10(2)3)15(17)12-8-7-11(4)9-13(12)19-5/h7-10,14H,6H2,1-5H3
InChIKeyWXJVJTYYFWITOK-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.02
Rot. Bonds6

About ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate

ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate (PubChem CID 106792938) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate
PubChem CID106792938
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(=O)c1ccc(C)cc1OC)C(C)C
InChIInChI=1S/C16H22O4/c1-6-20-16(18)14(10(2)3)15(17)12-8-7-11(4)9-13(12)19-5/h7-10,14H,6H2,1-5H3
InChIKeyWXJVJTYYFWITOK-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-methoxy-4-methylbenzoate
CID 141306404
ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035566
ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate
CID 62388777
1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione
CID 153296169
(2-methoxy-4-methylphenyl)-(2-propoxyphenyl)methanone
CID 106790144
2-(2-methoxybenzoyl)-3-methylbutanoic acid
CID 116922978
ethyl 2-hydroxy-2-(2-methoxy-5-methylphenyl)acetate
CID 10775496
3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918170
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
(Z)-3-amino-2-(2-methoxy-4-methylphenyl)prop-2-enal
CID 165395610
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
2-hydroxy-1-(2-methoxy-5-methylphenyl)butan-1-one
CID 103452969

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate (CID 106792938) is ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate is CCOC(=O)C(C(=O)c1ccc(C)cc1OC)C(C)C.
What is the InChIKey of ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate?
The InChIKey is WXJVJTYYFWITOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-6-20-16(18)14(10(2)3)15(17)12-8-7-11(4)9-13(12)19-5/h7-10,14H,6H2,1-5H3.
What are the key properties of ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate?
ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate has a molecular weight of 278.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate is sourced from PubChem (CID 106792938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).