1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one

C18H26O2 — CID 10516483

IUPAC1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one
SMILESCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C18H26O2/c1-7-8-15(19)12-9-13(17(2,3)4)16-14(10-12)18(5,6)11-20-16/h9-10H,7-8,11H2,1-6H3
InChIKeyIKICLORDJDWQQL-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.64
Rot. Bonds3

About 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one

1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one (PubChem CID 10516483) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one
PubChem CID10516483
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one
SMILESCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C18H26O2/c1-7-8-15(19)12-9-13(17(2,3)4)16-14(10-12)18(5,6)11-20-16/h9-10H,7-8,11H2,1-6H3
InChIKeyIKICLORDJDWQQL-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one?
The IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one (CID 10516483) is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one.
What is the SMILES notation for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one?
The canonical SMILES for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one is CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2.
What is the InChIKey of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one?
The InChIKey is IKICLORDJDWQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-7-8-15(19)12-9-13(17(2,3)4)16-14(10-12)18(5,6)11-20-16/h9-10H,7-8,11H2,1-6H3.
What are the key properties of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one?
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one has a molecular weight of 274.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)butan-1-one is sourced from PubChem (CID 10516483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).