3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran

C17H24O — CID 176774922

IUPAC3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran
SMILESCC(C)CCc1coc2ccc(CC(C)C)cc12
InChIInChI=1S/C17H24O/c1-12(2)5-7-15-11-18-17-8-6-14(9-13(3)4)10-16(15)17/h6,8,10-13H,5,7,9H2,1-4H3
InChIKeyXFZVSIRWFWYBSW-UHFFFAOYSA-N
MW244.38 g/mol
LogP5.22
Rot. Bonds5

About 3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran

3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran (PubChem CID 176774922) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran.

Molecular Properties

Compound Name3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran
PubChem CID176774922
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran
SMILESCC(C)CCc1coc2ccc(CC(C)C)cc12
InChIInChI=1S/C17H24O/c1-12(2)5-7-15-11-18-17-8-6-14(9-13(3)4)10-16(15)17/h6,8,10-13H,5,7,9H2,1-4H3
InChIKeyXFZVSIRWFWYBSW-UHFFFAOYSA-N
XLogP5.22
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.38
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran?
The IUPAC name of 3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran (CID 176774922) is 3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran.
What is the SMILES notation for 3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran?
The canonical SMILES for 3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran is CC(C)CCc1coc2ccc(CC(C)C)cc12.
What is the InChIKey of 3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran?
The InChIKey is XFZVSIRWFWYBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-12(2)5-7-15-11-18-17-8-6-14(9-13(3)4)10-16(15)17/h6,8,10-13H,5,7,9H2,1-4H3.
What are the key properties of 3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran?
3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran has a molecular weight of 244.38 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran is sourced from PubChem (CID 176774922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).