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

C21H30O2 — CID 69114568

IUPAC1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one
SMILESCCCC(=O)C1(c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)CC1
InChIInChI=1S/C21H30O2/c1-7-8-17(22)21(9-10-21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-23-18/h11-12H,7-10,13H2,1-6H3
InChIKeyRUGWWHPVMYBFRV-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.05
Rot. Bonds4

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

1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one (PubChem CID 69114568) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one.

Molecular Properties

Compound Name1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one
PubChem CID69114568
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one
SMILESCCCC(=O)C1(c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)CC1
InChIInChI=1S/C21H30O2/c1-7-8-17(22)21(9-10-21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-23-18/h11-12H,7-10,13H2,1-6H3
InChIKeyRUGWWHPVMYBFRV-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one?
The IUPAC name of 1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one (CID 69114568) is 1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one.
What is the SMILES notation for 1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one?
The canonical SMILES for 1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one is CCCC(=O)C1(c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)CC1.
What is the InChIKey of 1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one?
The InChIKey is RUGWWHPVMYBFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-7-8-17(22)21(9-10-21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-23-18/h11-12H,7-10,13H2,1-6H3.
What are the key properties of 1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one?
1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one has a molecular weight of 314.47 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)cyclopropyl]butan-1-one is sourced from PubChem (CID 69114568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).