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151731-50-9 molecular structure
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2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromene-6-carboxylic acid

ChemBase ID: 305149
Molecular Formular: C17H20O3
Molecular Mass: 272.3389
Monoisotopic Mass: 272.1412445
SMILES and InChIs

SMILES:
c1c2c(c(cc1C(=O)O)CC=C(C)C)OC(C=C2)(C)C
Canonical SMILES:
CC(=CCc1cc(cc2c1OC(C)(C)C=C2)C(=O)O)C
InChI:
InChI=1S/C17H20O3/c1-11(2)5-6-12-9-14(16(18)19)10-13-7-8-17(3,4)20-15(12)13/h5,7-10H,6H2,1-4H3,(H,18,19)
InChIKey:
MCQWYGYDCGLCJD-UHFFFAOYSA-N

Cite this record

CBID:305149 http://www.chembase.cn/molecule-305149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromene-6-carboxylic acid
IUPAC Traditional name
2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromene-6-carboxylic acid
Synonyms
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid
CAS Number
151731-50-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01563
Data Source Data ID Price
BioBioPha
BBP01563 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.267129  H Acceptors
H Donor LogD (pH = 5.5) 3.0046468 
LogD (pH = 7.4) 1.2733406  Log P 4.2600193 
Molar Refractivity 81.9504 cm3 Polarizability 30.59987 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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