1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one

C18H26O2 — CID 107293352

IUPAC1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)c1ccc2c(c1)C(C)(C)CO2)C(C)(C)C
InChIInChI=1S/C18H26O2/c1-12(17(2,3)4)9-15(19)13-7-8-16-14(10-13)18(5,6)11-20-16/h7-8,10,12H,9,11H2,1-6H3
InChIKeyKRCVTJVEWUXVMX-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.61
Rot. Bonds3

About 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one

1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one (PubChem CID 107293352) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one
PubChem CID107293352
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)c1ccc2c(c1)C(C)(C)CO2)C(C)(C)C
InChIInChI=1S/C18H26O2/c1-12(17(2,3)4)9-15(19)13-7-8-16-14(10-13)18(5,6)11-20-16/h7-8,10,12H,9,11H2,1-6H3
InChIKeyKRCVTJVEWUXVMX-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107293372
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one
CID 107293346
(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293324
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
CID 107293835
cyclooctyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293291
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanone
CID 107293306
(3-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293240
(5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293289
5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294244
(3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107294587
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one (CID 107293352) is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one is CC(CC(=O)c1ccc2c(c1)C(C)(C)CO2)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one?
The InChIKey is KRCVTJVEWUXVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-12(17(2,3)4)9-15(19)13-7-8-16-14(10-13)18(5,6)11-20-16/h7-8,10,12H,9,11H2,1-6H3.
What are the key properties of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one?
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one has a molecular weight of 274.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 107293352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).