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MFCD02920635 molecular structure
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2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetic acid

ChemBase ID: 59848
Molecular Formular: C15H16O5
Molecular Mass: 276.28454
Monoisotopic Mass: 276.09977361
SMILES and InChIs

SMILES:
c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)O
Canonical SMILES:
CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)O
InChI:
InChI=1S/C15H16O5/c1-3-4-10-7-14(18)20-15-9(2)12(6-5-11(10)15)19-8-13(16)17/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKey:
DNGXHYILRGUTBT-UHFFFAOYSA-N

Cite this record

CBID:59848 http://www.chembase.cn/molecule-59848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetic acid
IUPAC Traditional name
[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetic acid
Synonyms
[(8-Methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-acetic acid
2-((8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy)acetic acid
MDL Number
MFCD02920635
PubChem SID
162064611
PubChem CID
880239

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 880239 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2679918  H Acceptors
H Donor LogD (pH = 5.5) 0.5924386 
LogD (pH = 7.4) -0.6270608  Log P 2.805625 
Molar Refractivity 72.6216 cm3 Polarizability 27.899126 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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