3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one

C13H14O3 — CID 114517292

IUPAC3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one
SMILESCC(=O)C1Cc2cc(C)c(C)cc2C(=O)O1
InChIInChI=1S/C13H14O3/c1-7-4-10-6-12(9(3)14)16-13(15)11(10)5-8(7)2/h4-5,12H,6H2,1-3H3
InChIKeyAWVKAPWHUOYTSX-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.97
Rot. Bonds1

About 3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one

3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one (PubChem CID 114517292) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one
PubChem CID114517292
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one
SMILESCC(=O)C1Cc2cc(C)c(C)cc2C(=O)O1
InChIInChI=1S/C13H14O3/c1-7-4-10-6-12(9(3)14)16-13(15)11(10)5-8(7)2/h4-5,12H,6H2,1-3H3
InChIKeyAWVKAPWHUOYTSX-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 165442221
3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one
CID 114517301
(3R)-7-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2446771
6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 114517204
(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 7464521
methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 7464537
2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid
CID 170585768
6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906193
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 165456687
N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906792
6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4974098

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one (CID 114517292) is 3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one is CC(=O)C1Cc2cc(C)c(C)cc2C(=O)O1.
What is the InChIKey of 3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one?
The InChIKey is AWVKAPWHUOYTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-7-4-10-6-12(9(3)14)16-13(15)11(10)5-8(7)2/h4-5,12H,6H2,1-3H3.
What are the key properties of 3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one?
3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one has a molecular weight of 218.25 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 114517292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).