3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran

C12H18O — CID 130349688

IUPAC3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran
SMILESCC1=CC(C)C2OCC(C)(C)C2=C1
InChIInChI=1S/C12H18O/c1-8-5-9(2)11-10(6-8)12(3,4)7-13-11/h5-6,9,11H,7H2,1-4H3
InChIKeyIQYURFKUCOKZFL-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.93
Rot. Bonds

About 3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran

3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran (PubChem CID 130349688) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran.

Molecular Properties

Compound Name3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran
PubChem CID130349688
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran
SMILESCC1=CC(C)C2OCC(C)(C)C2=C1
InChIInChI=1S/C12H18O/c1-8-5-9(2)11-10(6-8)12(3,4)7-13-11/h5-6,9,11H,7H2,1-4H3
InChIKeyIQYURFKUCOKZFL-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran?
The IUPAC name of 3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran (CID 130349688) is 3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran.
What is the SMILES notation for 3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran?
The canonical SMILES for 3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran is CC1=CC(C)C2OCC(C)(C)C2=C1.
What is the InChIKey of 3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran?
The InChIKey is IQYURFKUCOKZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8-5-9(2)11-10(6-8)12(3,4)7-13-11/h5-6,9,11H,7H2,1-4H3.
What are the key properties of 3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran?
3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran has a molecular weight of 178.27 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran is sourced from PubChem (CID 130349688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).