3-(2-methylbut-3-enylidene)-2-benzofuran-1-one

C13H12O2 — CID 91349490

IUPAC3-(2-methylbut-3-enylidene)-2-benzofuran-1-one
SMILESC=CC(C)C=C1OC(=O)c2ccccc21
InChIInChI=1S/C13H12O2/c1-3-9(2)8-12-10-6-4-5-7-11(10)13(14)15-12/h3-9H,1H2,2H3
InChIKeyXKFCKZQVXKQAMZ-UHFFFAOYSA-N
MW200.24 g/mol
LogP3.02
Rot. Bonds2

About 3-(2-methylbut-3-enylidene)-2-benzofuran-1-one

3-(2-methylbut-3-enylidene)-2-benzofuran-1-one (PubChem CID 91349490) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(2-methylbut-3-enylidene)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(2-methylbut-3-enylidene)-2-benzofuran-1-one
PubChem CID91349490
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name3-(2-methylbut-3-enylidene)-2-benzofuran-1-one
SMILESC=CC(C)C=C1OC(=O)c2ccccc21
InChIInChI=1S/C13H12O2/c1-3-9(2)8-12-10-6-4-5-7-11(10)13(14)15-12/h3-9H,1H2,2H3
InChIKeyXKFCKZQVXKQAMZ-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethylidene)-2-benzofuran-1-one
CID 74390240
3-(2,2-dimethylpropylidene)-2-benzofuran-1-one
CID 85401188
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
(3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one
CID 177497676
(3E)-3-[(E)-3-phenylbut-2-enylidene]-2-benzofuran-1-one
CID 643927
(3Z)-3-butylidene-2-benzofuran-1-one;ethane
CID 143103273
azane;3-butylidene-2-benzofuran-1-one
CID 174279522
2-benzofuran-1,3-dione;ethane;molecular iodine
CID 160781594
CID 87935990
CID 87935990
3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one
CID 156772308

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbut-3-enylidene)-2-benzofuran-1-one?
The IUPAC name of 3-(2-methylbut-3-enylidene)-2-benzofuran-1-one (CID 91349490) is 3-(2-methylbut-3-enylidene)-2-benzofuran-1-one.
What is the SMILES notation for 3-(2-methylbut-3-enylidene)-2-benzofuran-1-one?
The canonical SMILES for 3-(2-methylbut-3-enylidene)-2-benzofuran-1-one is C=CC(C)C=C1OC(=O)c2ccccc21.
What is the InChIKey of 3-(2-methylbut-3-enylidene)-2-benzofuran-1-one?
The InChIKey is XKFCKZQVXKQAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c1-3-9(2)8-12-10-6-4-5-7-11(10)13(14)15-12/h3-9H,1H2,2H3.
What are the key properties of 3-(2-methylbut-3-enylidene)-2-benzofuran-1-one?
3-(2-methylbut-3-enylidene)-2-benzofuran-1-one has a molecular weight of 200.24 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbut-3-enylidene)-2-benzofuran-1-one is sourced from PubChem (CID 91349490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).