5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one

C13H16O2 — CID 137394582

IUPAC5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one
SMILESCC(C)(C)Cc1ccc2c(c1)COC2=O
InChIInChI=1S/C13H16O2/c1-13(2,3)7-9-4-5-11-10(6-9)8-15-12(11)14/h4-6H,7-8H2,1-3H3
InChIKeyHDCUFEOKZTVEFR-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.95
Rot. Bonds1

About 5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one

5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one (PubChem CID 137394582) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one
PubChem CID137394582
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one
SMILESCC(C)(C)Cc1ccc2c(c1)COC2=O
InChIInChI=1S/C13H16O2/c1-13(2,3)7-9-4-5-11-10(6-9)8-15-12(11)14/h4-6H,7-8H2,1-3H3
InChIKeyHDCUFEOKZTVEFR-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one?
The IUPAC name of 5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one (CID 137394582) is 5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one is CC(C)(C)Cc1ccc2c(c1)COC2=O.
What is the InChIKey of 5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one?
The InChIKey is HDCUFEOKZTVEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-13(2,3)7-9-4-5-11-10(6-9)8-15-12(11)14/h4-6H,7-8H2,1-3H3.
What are the key properties of 5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one?
5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 137394582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).