4-butyl-3H-2-benzofuran-1-one

C12H14O2 — CID 141055776

IUPAC4-butyl-3H-2-benzofuran-1-one
SMILESCCCCc1cccc2c1COC2=O
InChIInChI=1S/C12H14O2/c1-2-3-5-9-6-4-7-10-11(9)8-14-12(10)13/h4,6-7H,2-3,5,8H2,1H3
InChIKeyYQLGENBURLRDTM-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.70
Rot. Bonds3

About 4-butyl-3H-2-benzofuran-1-one

4-butyl-3H-2-benzofuran-1-one (PubChem CID 141055776) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-butyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-butyl-3H-2-benzofuran-1-one
PubChem CID141055776
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name4-butyl-3H-2-benzofuran-1-one
SMILESCCCCc1cccc2c1COC2=O
InChIInChI=1S/C12H14O2/c1-2-3-5-9-6-4-7-10-11(9)8-14-12(10)13/h4,6-7H,2-3,5,8H2,1H3
InChIKeyYQLGENBURLRDTM-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3H-2-benzofuran-1-one?
The IUPAC name of 4-butyl-3H-2-benzofuran-1-one (CID 141055776) is 4-butyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-butyl-3H-2-benzofuran-1-one?
The canonical SMILES for 4-butyl-3H-2-benzofuran-1-one is CCCCc1cccc2c1COC2=O.
What is the InChIKey of 4-butyl-3H-2-benzofuran-1-one?
The InChIKey is YQLGENBURLRDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-2-3-5-9-6-4-7-10-11(9)8-14-12(10)13/h4,6-7H,2-3,5,8H2,1H3.
What are the key properties of 4-butyl-3H-2-benzofuran-1-one?
4-butyl-3H-2-benzofuran-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 141055776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).