3-(2,2-dimethylpropylidene)-2-benzofuran-1-one

C13H14O2 — CID 85401188

IUPAC3-(2,2-dimethylpropylidene)-2-benzofuran-1-one
SMILESCC(C)(C)C=C1OC(=O)c2ccccc21
InChIInChI=1S/C13H14O2/c1-13(2,3)8-11-9-6-4-5-7-10(9)12(14)15-11/h4-8H,1-3H3
InChIKeyXUNJJFKLXOUARV-UHFFFAOYSA-N
MW202.25 g/mol
LogP3.24
Rot. Bonds

About 3-(2,2-dimethylpropylidene)-2-benzofuran-1-one

3-(2,2-dimethylpropylidene)-2-benzofuran-1-one (PubChem CID 85401188) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-(2,2-dimethylpropylidene)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropylidene)-2-benzofuran-1-one
PubChem CID85401188
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name3-(2,2-dimethylpropylidene)-2-benzofuran-1-one
SMILESCC(C)(C)C=C1OC(=O)c2ccccc21
InChIInChI=1S/C13H14O2/c1-13(2,3)8-11-9-6-4-5-7-10(9)12(14)15-11/h4-8H,1-3H3
InChIKeyXUNJJFKLXOUARV-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one
CID 177497676
3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one
CID 156772308
3-(bromomethylidene)-2-benzofuran-1-one
CID 74390240
tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate
CID 15669798
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
azane;3-butylidene-2-benzofuran-1-one
CID 174279522
(3Z)-3-butylidene-2-benzofuran-1-one;ethane
CID 143103273
3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one
CID 2760789
3-(2-methylbut-3-enylidene)-2-benzofuran-1-one
CID 91349490
2-benzofuran-1,3-dione;ethane;molecular iodine
CID 160781594

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropylidene)-2-benzofuran-1-one?
The IUPAC name of 3-(2,2-dimethylpropylidene)-2-benzofuran-1-one (CID 85401188) is 3-(2,2-dimethylpropylidene)-2-benzofuran-1-one.
What is the SMILES notation for 3-(2,2-dimethylpropylidene)-2-benzofuran-1-one?
The canonical SMILES for 3-(2,2-dimethylpropylidene)-2-benzofuran-1-one is CC(C)(C)C=C1OC(=O)c2ccccc21.
What is the InChIKey of 3-(2,2-dimethylpropylidene)-2-benzofuran-1-one?
The InChIKey is XUNJJFKLXOUARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-13(2,3)8-11-9-6-4-5-7-10(9)12(14)15-11/h4-8H,1-3H3.
What are the key properties of 3-(2,2-dimethylpropylidene)-2-benzofuran-1-one?
3-(2,2-dimethylpropylidene)-2-benzofuran-1-one has a molecular weight of 202.25 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropylidene)-2-benzofuran-1-one is sourced from PubChem (CID 85401188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).