tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate

C13H18O4 — CID 104806436

IUPACtert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate
SMILESCc1ccoc1C(=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18O4/c1-8-6-7-16-11(8)10(14)9(2)12(15)17-13(3,4)5/h6-7,9H,1-5H3
InChIKeyVENFUYOIVLHODM-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate

tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate (PubChem CID 104806436) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate
PubChem CID104806436
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nametert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate
SMILESCc1ccoc1C(=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18O4/c1-8-6-7-16-11(8)10(14)9(2)12(15)17-13(3,4)5/h6-7,9H,1-5H3
InChIKeyVENFUYOIVLHODM-UHFFFAOYSA-N
XLogP2.75
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
CID 114015574
tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate
CID 66337615
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate
CID 66338153
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
CID 106849446
tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 103399640
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-methylfuran-2-carboxylate
CID 18128445
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
3-methyl-1-(3-methylfuran-2-yl)pentan-1-one
CID 104799488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate?
The IUPAC name of tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate (CID 104806436) is tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate is Cc1ccoc1C(=O)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate?
The InChIKey is VENFUYOIVLHODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8-6-7-16-11(8)10(14)9(2)12(15)17-13(3,4)5/h6-7,9H,1-5H3.
What are the key properties of tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate?
tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate has a molecular weight of 238.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate is sourced from PubChem (CID 104806436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).