5-(3-methylbutyl)-1-benzofuran-3-one

C13H16O2 — CID 158050839

IUPAC5-(3-methylbutyl)-1-benzofuran-3-one
SMILESCC(C)CCc1ccc2c(c1)C(=O)CO2
InChIInChI=1S/C13H16O2/c1-9(2)3-4-10-5-6-13-11(7-10)12(14)8-15-13/h5-7,9H,3-4,8H2,1-2H3
InChIKeyYWNCMIYIDLOUAI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.85
Rot. Bonds3

About 5-(3-methylbutyl)-1-benzofuran-3-one

5-(3-methylbutyl)-1-benzofuran-3-one (PubChem CID 158050839) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-(3-methylbutyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name5-(3-methylbutyl)-1-benzofuran-3-one
PubChem CID158050839
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name5-(3-methylbutyl)-1-benzofuran-3-one
SMILESCC(C)CCc1ccc2c(c1)C(=O)CO2
InChIInChI=1S/C13H16O2/c1-9(2)3-4-10-5-6-13-11(7-10)12(14)8-15-13/h5-7,9H,3-4,8H2,1-2H3
InChIKeyYWNCMIYIDLOUAI-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-1-benzofuran-3-one?
The IUPAC name of 5-(3-methylbutyl)-1-benzofuran-3-one (CID 158050839) is 5-(3-methylbutyl)-1-benzofuran-3-one.
What is the SMILES notation for 5-(3-methylbutyl)-1-benzofuran-3-one?
The canonical SMILES for 5-(3-methylbutyl)-1-benzofuran-3-one is CC(C)CCc1ccc2c(c1)C(=O)CO2.
What is the InChIKey of 5-(3-methylbutyl)-1-benzofuran-3-one?
The InChIKey is YWNCMIYIDLOUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9(2)3-4-10-5-6-13-11(7-10)12(14)8-15-13/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 5-(3-methylbutyl)-1-benzofuran-3-one?
5-(3-methylbutyl)-1-benzofuran-3-one has a molecular weight of 204.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-1-benzofuran-3-one is sourced from PubChem (CID 158050839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).