3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane

C14H20O2 — CID 159182370

IUPAC3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane
SMILESC.CC(C)(C)CC1OC(=O)c2ccccc21
InChIInChI=1S/C13H16O2.CH4/c1-13(2,3)8-11-9-6-4-5-7-10(9)12(14)15-11;/h4-7,11H,8H2,1-3H3;1H4
InChIKeyKNBHWOUWWAYBGG-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.97
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane

3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane (PubChem CID 159182370) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane
PubChem CID159182370
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane
SMILESC.CC(C)(C)CC1OC(=O)c2ccccc21
InChIInChI=1S/C13H16O2.CH4/c1-13(2,3)8-11-9-6-4-5-7-10(9)12(14)15-11;/h4-7,11H,8H2,1-3H3;1H4
InChIKeyKNBHWOUWWAYBGG-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane?
The IUPAC name of 3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane (CID 159182370) is 3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane?
The canonical SMILES for 3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane is C.CC(C)(C)CC1OC(=O)c2ccccc21.
What is the InChIKey of 3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane?
The InChIKey is KNBHWOUWWAYBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.CH4/c1-13(2,3)8-11-9-6-4-5-7-10(9)12(14)15-11;/h4-7,11H,8H2,1-3H3;1H4.
What are the key properties of 3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane?
3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane has a molecular weight of 220.31 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane is sourced from PubChem (CID 159182370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).