tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate

C16H22O5 — CID 103399640

IUPACtert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
SMILESCOc1cc(OC)cc(C(=O)C(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22O5/c1-10(15(18)21-16(2,3)4)14(17)11-7-12(19-5)9-13(8-11)20-6/h7-10H,1-6H3
InChIKeyZPEJSKBJMAFSCC-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate

tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate (PubChem CID 103399640) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
PubChem CID103399640
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nametert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
SMILESCOc1cc(OC)cc(C(=O)C(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22O5/c1-10(15(18)21-16(2,3)4)14(17)11-7-12(19-5)9-13(8-11)20-6/h7-10H,1-6H3
InChIKeyZPEJSKBJMAFSCC-UHFFFAOYSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
CID 114015574
tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 106819639
tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
CID 106849446
2-cyclopropyl-1-(3,5-dimethoxyphenyl)propan-1-one
CID 115785456
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
1,3,5-trimethoxybenzene;urea
CID 174919725
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate
CID 66337615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate (CID 103399640) is tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate is COc1cc(OC)cc(C(=O)C(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate?
The InChIKey is ZPEJSKBJMAFSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-10(15(18)21-16(2,3)4)14(17)11-7-12(19-5)9-13(8-11)20-6/h7-10H,1-6H3.
What are the key properties of tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate?
tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate has a molecular weight of 294.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 103399640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).