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

C13H18O2 — CID 167462463

IUPAC3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran
SMILESCC(C)Oc1cccc2c1C(C)(C)CO2
InChIInChI=1S/C13H18O2/c1-9(2)15-11-7-5-6-10-12(11)13(3,4)8-14-10/h5-7,9H,8H2,1-4H3
InChIKeyZKXDAGJMEANPGH-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.14
Rot. Bonds2

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

3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran (PubChem CID 167462463) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran.

Molecular Properties

Compound Name3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran
PubChem CID167462463
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran
SMILESCC(C)Oc1cccc2c1C(C)(C)CO2
InChIInChI=1S/C13H18O2/c1-9(2)15-11-7-5-6-10-12(11)13(3,4)8-14-10/h5-7,9H,8H2,1-4H3
InChIKeyZKXDAGJMEANPGH-UHFFFAOYSA-N
XLogP3.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran?
The IUPAC name of 3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran (CID 167462463) is 3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran.
What is the SMILES notation for 3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran?
The canonical SMILES for 3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran is CC(C)Oc1cccc2c1C(C)(C)CO2.
What is the InChIKey of 3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran?
The InChIKey is ZKXDAGJMEANPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(2)15-11-7-5-6-10-12(11)13(3,4)8-14-10/h5-7,9H,8H2,1-4H3.
What are the key properties of 3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran?
3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran has a molecular weight of 206.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-propan-2-yloxy-2H-1-benzofuran is sourced from PubChem (CID 167462463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).