ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran

C11H18O — CID 176929125

IUPACethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran
SMILESCC.CC1=CC2=C(CC1)COC2
InChIInChI=1S/C9H12O.C2H6/c1-7-2-3-8-5-10-6-9(8)4-7;1-2/h4H,2-3,5-6H2,1H3;1-2H3
InChIKeyXUXUSJISCFPTRT-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.08
Rot. Bonds

About ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran

ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran (PubChem CID 176929125) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran.

Molecular Properties

Compound Nameethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran
PubChem CID176929125
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Nameethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran
SMILESCC.CC1=CC2=C(CC1)COC2
InChIInChI=1S/C9H12O.C2H6/c1-7-2-3-8-5-10-6-9(8)4-7;1-2/h4H,2-3,5-6H2,1H3;1-2H3
InChIKeyXUXUSJISCFPTRT-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran?
The IUPAC name of ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran (CID 176929125) is ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran.
What is the SMILES notation for ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran?
The canonical SMILES for ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran is CC.CC1=CC2=C(CC1)COC2.
What is the InChIKey of ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran?
The InChIKey is XUXUSJISCFPTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C2H6/c1-7-2-3-8-5-10-6-9(8)4-7;1-2/h4H,2-3,5-6H2,1H3;1-2H3.
What are the key properties of ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran?
ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran has a molecular weight of 166.26 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-1,3,4,5-tetrahydro-2-benzofuran is sourced from PubChem (CID 176929125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).