2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C12H18O2 — CID 132536555

IUPAC2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCCCCC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O2/c1-2-3-5-9-8-10-11(13)6-4-7-12(10)14-9/h9H,2-8H2,1H3
InChIKeyHVJXNAIHLIYEIY-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.97
Rot. Bonds3

About 2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 132536555) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID132536555
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCCCCC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O2/c1-2-3-5-9-8-10-11(13)6-4-7-12(10)14-9/h9H,2-8H2,1H3
InChIKeyHVJXNAIHLIYEIY-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 132536555) is 2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CCCCC1CC2=C(CCCC2=O)O1.
What is the InChIKey of 2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is HVJXNAIHLIYEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-5-9-8-10-11(13)6-4-7-12(10)14-9/h9H,2-8H2,1H3.
What are the key properties of 2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 194.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 132536555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).