(3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one

C12H12O3 — CID 177497676

IUPAC(3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one
SMILESCC(C)(O)/C=C1/OC(=O)c2ccccc21
InChIInChI=1S/C12H12O3/c1-12(2,14)7-10-8-5-3-4-6-9(8)11(13)15-10/h3-7,14H,1-2H3/b10-7+
InChIKeyIKOCXGHQSXPVBF-JXMROGBWSA-N
MW204.22 g/mol
LogP1.97
Rot. Bonds1

About (3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one

(3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one (PubChem CID 177497676) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one
PubChem CID177497676
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one
SMILESCC(C)(O)/C=C1/OC(=O)c2ccccc21
InChIInChI=1S/C12H12O3/c1-12(2,14)7-10-8-5-3-4-6-9(8)11(13)15-10/h3-7,14H,1-2H3/b10-7+
InChIKeyIKOCXGHQSXPVBF-JXMROGBWSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-dimethylpropylidene)-2-benzofuran-1-one
CID 85401188
tert-butyl (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetate
CID 15669798
3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one
CID 156772308
3-(bromomethylidene)-2-benzofuran-1-one
CID 74390240
3-(3,3,3-trifluoro-2-oxopropylidene)-2-benzofuran-1-one
CID 2760789
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-[(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
3-(2-methylbut-3-enylidene)-2-benzofuran-1-one
CID 91349490

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one?
The IUPAC name of (3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one (CID 177497676) is (3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one is CC(C)(O)/C=C1/OC(=O)c2ccccc21.
What is the InChIKey of (3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one?
The InChIKey is IKOCXGHQSXPVBF-JXMROGBWSA-N. The full InChI is InChI=1S/C12H12O3/c1-12(2,14)7-10-8-5-3-4-6-9(8)11(13)15-10/h3-7,14H,1-2H3/b10-7+.
What are the key properties of (3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one?
(3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one has a molecular weight of 204.22 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-hydroxy-2-methylpropylidene)-2-benzofuran-1-one is sourced from PubChem (CID 177497676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).