methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate

C13H14O4 — CID 107293835

IUPACmethyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C13H14O4/c1-13(2)7-17-10-5-4-8(6-9(10)13)11(14)12(15)16-3/h4-6H,7H2,1-3H3
InChIKeyVUWQRMQJZMEMAY-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.71
Rot. Bonds2

About methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate

methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate (PubChem CID 107293835) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
PubChem CID107293835
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C13H14O4/c1-13(2)7-17-10-5-4-8(6-9(10)13)11(14)12(15)16-3/h4-6H,7H2,1-3H3
InChIKeyVUWQRMQJZMEMAY-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.71
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

methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293324
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107293372
cyclooctyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293291
(3-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293240
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanone
CID 107293306
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one
CID 107293346
methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate
CID 112616472
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one
CID 107293352
(3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107294587
(3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone
CID 164629598
(5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293289

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate (CID 107293835) is methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate is COC(=O)C(=O)c1ccc2c(c1)C(C)(C)CO2.
What is the InChIKey of methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate?
The InChIKey is VUWQRMQJZMEMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-13(2)7-17-10-5-4-8(6-9(10)13)11(14)12(15)16-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate?
methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate has a molecular weight of 234.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate is sourced from PubChem (CID 107293835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).