3-hydroxy-3,4-dimethyl-4H-isochromen-1-one

C11H12O3 — CID 134855236

IUPAC3-hydroxy-3,4-dimethyl-4H-isochromen-1-one
SMILESCC1c2ccccc2C(=O)OC1(C)O
InChIInChI=1S/C11H12O3/c1-7-8-5-3-4-6-9(8)10(12)14-11(7,2)13/h3-7,13H,1-2H3
InChIKeyHSSBLGBKUPBBNV-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.67
Rot. Bonds

About 3-hydroxy-3,4-dimethyl-4H-isochromen-1-one

3-hydroxy-3,4-dimethyl-4H-isochromen-1-one (PubChem CID 134855236) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-hydroxy-3,4-dimethyl-4H-isochromen-1-one.

Molecular Properties

Compound Name3-hydroxy-3,4-dimethyl-4H-isochromen-1-one
PubChem CID134855236
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-hydroxy-3,4-dimethyl-4H-isochromen-1-one
SMILESCC1c2ccccc2C(=O)OC1(C)O
InChIInChI=1S/C11H12O3/c1-7-8-5-3-4-6-9(8)10(12)14-11(7,2)13/h3-7,13H,1-2H3
InChIKeyHSSBLGBKUPBBNV-UHFFFAOYSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-3-methyl-3H-inden-1-one
CID 130383048
4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
CID 154720302
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996
(3S)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131041803
(2R,3R)-3-hydroxy-2-methyl-2,3-dihydroinden-1-one
CID 10534997
(3S)-3-propan-2-yl-3H-2-benzofuran-1-one
CID 102418556
(3-oxo-1H-2-benzofuran-1-yl)phosphonic acid
CID 14644320
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
CID 91422174
3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one
CID 12662065
(1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one
CID 132602227
ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane
CID 142374192
1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
CID 16745307

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3,4-dimethyl-4H-isochromen-1-one?
The IUPAC name of 3-hydroxy-3,4-dimethyl-4H-isochromen-1-one (CID 134855236) is 3-hydroxy-3,4-dimethyl-4H-isochromen-1-one.
What is the SMILES notation for 3-hydroxy-3,4-dimethyl-4H-isochromen-1-one?
The canonical SMILES for 3-hydroxy-3,4-dimethyl-4H-isochromen-1-one is CC1c2ccccc2C(=O)OC1(C)O.
What is the InChIKey of 3-hydroxy-3,4-dimethyl-4H-isochromen-1-one?
The InChIKey is HSSBLGBKUPBBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-8-5-3-4-6-9(8)10(12)14-11(7,2)13/h3-7,13H,1-2H3.
What are the key properties of 3-hydroxy-3,4-dimethyl-4H-isochromen-1-one?
3-hydroxy-3,4-dimethyl-4H-isochromen-1-one has a molecular weight of 192.21 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3,4-dimethyl-4H-isochromen-1-one is sourced from PubChem (CID 134855236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).