3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran

C13H18O — CID 59734404

IUPAC3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran
SMILESCC(C)c1cccc2c1C(C)(C)OC2
InChIInChI=1S/C13H18O/c1-9(2)11-7-5-6-10-8-14-13(3,4)12(10)11/h5-7,9H,8H2,1-4H3
InChIKeyKNARSAGGLQWAHF-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.58
Rot. Bonds1

About 3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran

3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran (PubChem CID 59734404) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran.

Molecular Properties

Compound Name3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran
PubChem CID59734404
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran
SMILESCC(C)c1cccc2c1C(C)(C)OC2
InChIInChI=1S/C13H18O/c1-9(2)11-7-5-6-10-8-14-13(3,4)12(10)11/h5-7,9H,8H2,1-4H3
InChIKeyKNARSAGGLQWAHF-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran?
The IUPAC name of 3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran (CID 59734404) is 3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran.
What is the SMILES notation for 3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran?
The canonical SMILES for 3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran is CC(C)c1cccc2c1C(C)(C)OC2.
What is the InChIKey of 3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran?
The InChIKey is KNARSAGGLQWAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-9(2)11-7-5-6-10-8-14-13(3,4)12(10)11/h5-7,9H,8H2,1-4H3.
What are the key properties of 3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran?
3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran has a molecular weight of 190.29 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran is sourced from PubChem (CID 59734404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).