5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one

C12H12O2 — CID 66643943

IUPAC5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one
SMILESC=Cc1cc(C)c2c(c1C)COC2=O
InChIInChI=1S/C12H12O2/c1-4-9-5-7(2)11-10(8(9)3)6-14-12(11)13/h4-5H,1,6H2,2-3H3
InChIKeyWLKORHCNWGSPHK-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.62
Rot. Bonds1

About 5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one

5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one (PubChem CID 66643943) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one
PubChem CID66643943
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one
SMILESC=Cc1cc(C)c2c(c1C)COC2=O
InChIInChI=1S/C12H12O2/c1-4-9-5-7(2)11-10(8(9)3)6-14-12(11)13/h4-5H,1,6H2,2-3H3
InChIKeyWLKORHCNWGSPHK-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one (CID 66643943) is 5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one is C=Cc1cc(C)c2c(c1C)COC2=O.
What is the InChIKey of 5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one?
The InChIKey is WLKORHCNWGSPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-4-9-5-7(2)11-10(8(9)3)6-14-12(11)13/h4-5H,1,6H2,2-3H3.
What are the key properties of 5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one?
5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one has a molecular weight of 188.23 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 66643943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).