methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate

C16H20O4 — CID 64507244

IUPACmethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate
SMILESCOC(=O)C(C)CC(=O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H20O4/c1-10(15(18)19-4)8-13(17)12-7-5-6-11-9-16(2,3)20-14(11)12/h5-7,10H,8-9H2,1-4H3
InChIKeyRACHOPFGTYIPAZ-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.78
Rot. Bonds4

About methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate

methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate (PubChem CID 64507244) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate
PubChem CID64507244
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate
SMILESCOC(=O)C(C)CC(=O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H20O4/c1-10(15(18)19-4)8-13(17)12-7-5-6-11-9-16(2,3)20-14(11)12/h5-7,10H,8-9H2,1-4H3
InChIKeyRACHOPFGTYIPAZ-UHFFFAOYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate (CID 64507244) is methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate is COC(=O)C(C)CC(=O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate?
The InChIKey is RACHOPFGTYIPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-10(15(18)19-4)8-13(17)12-7-5-6-11-9-16(2,3)20-14(11)12/h5-7,10H,8-9H2,1-4H3.
What are the key properties of methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate?
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate has a molecular weight of 276.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 64507244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).