[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate

C18H24O4 — CID 10685934

IUPAC[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C18H24O4/c1-11(19)21-9-15(20)12-7-13(17(2,3)4)16-14(8-12)18(5,6)10-22-16/h7-8H,9-10H2,1-6H3
InChIKeyMOXCJMYMBPJGRD-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.40
Rot. Bonds3

About [2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate

[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate (PubChem CID 10685934) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is [2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate
PubChem CID10685934
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C18H24O4/c1-11(19)21-9-15(20)12-7-13(17(2,3)4)16-14(8-12)18(5,6)10-22-16/h7-8H,9-10H2,1-6H3
InChIKeyMOXCJMYMBPJGRD-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate (CID 10685934) is [2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate is CC(=O)OCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2.
What is the InChIKey of [2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate?
The InChIKey is MOXCJMYMBPJGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-11(19)21-9-15(20)12-7-13(17(2,3)4)16-14(8-12)18(5,6)10-22-16/h7-8H,9-10H2,1-6H3.
What are the key properties of [2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate?
[2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate has a molecular weight of 304.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 10685934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).