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

C20H28O2 — CID 10494474

IUPAC(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone
SMILESCC(C)(C)c1cc(C(=O)C2CCCC2)cc2c1OCC2(C)C
InChIInChI=1S/C20H28O2/c1-19(2,3)15-10-14(17(21)13-8-6-7-9-13)11-16-18(15)22-12-20(16,4)5/h10-11,13H,6-9,12H2,1-5H3
InChIKeyQANZAMYXMMRTLZ-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.03
Rot. Bonds2

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

(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone (PubChem CID 10494474) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone.

Molecular Properties

Compound Name(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone
PubChem CID10494474
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone
SMILESCC(C)(C)c1cc(C(=O)C2CCCC2)cc2c1OCC2(C)C
InChIInChI=1S/C20H28O2/c1-19(2,3)15-10-14(17(21)13-8-6-7-9-13)11-16-18(15)22-12-20(16,4)5/h10-11,13H,6-9,12H2,1-5H3
InChIKeyQANZAMYXMMRTLZ-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone?
The IUPAC name of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone (CID 10494474) is (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone.
What is the SMILES notation for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone?
The canonical SMILES for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone is CC(C)(C)c1cc(C(=O)C2CCCC2)cc2c1OCC2(C)C.
What is the InChIKey of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone?
The InChIKey is QANZAMYXMMRTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-19(2,3)15-10-14(17(21)13-8-6-7-9-13)11-16-18(15)22-12-20(16,4)5/h10-11,13H,6-9,12H2,1-5H3.
What are the key properties of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone?
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone has a molecular weight of 300.44 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone is sourced from PubChem (CID 10494474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).