Home > Compound List > Compound details
1088-17-1 molecular structure
click picture or here to close

7-methoxy-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one

ChemBase ID: 305581
Molecular Formular: C15H16O4
Molecular Mass: 260.28514
Monoisotopic Mass: 260.10485899
SMILES and InChIs

SMILES:
c1c(c(c2c(c1)ccc(=O)o2)CC(=O)C(C)C)OC
Canonical SMILES:
COc1ccc2c(c1CC(=O)C(C)C)oc(=O)cc2
InChI:
InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,9H,8H2,1-3H3
InChIKey:
OMOYQLRHKFGVGN-UHFFFAOYSA-N

Cite this record

CBID:305581 http://www.chembase.cn/molecule-305581.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methoxy-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one
IUPAC Traditional name
7-methoxy-8-(3-methyl-2-oxobutyl)chromen-2-one
Synonyms
Isomeranzin
CAS Number
1088-17-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02129
Data Source Data ID Price
BioBioPha
BBP02129 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.286263  H Acceptors
H Donor LogD (pH = 5.5) 2.8365843 
LogD (pH = 7.4) 2.8365836  Log P 2.8365843 
Molar Refractivity 72.0719 cm3 Polarizability 27.499353 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle