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80557-12-6 molecular structure
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2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid

ChemBase ID: 304036
Molecular Formular: C23H32O4
Molecular Mass: 372.49778
Monoisotopic Mass: 372.2300595
SMILES and InChIs

SMILES:
c1(cc(c(c(c1C(=O)O)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C
Canonical SMILES:
C/C(=C\Cc1c(O)cc(c(c1O)C(=O)O)C)/CC/C=C(/CCC=C(C)C)\C
InChI:
InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/b16-10+,17-12+
InChIKey:
QPIZDZGIXDKCRC-JTCWOHKRSA-N

Cite this record

CBID:304036 http://www.chembase.cn/molecule-304036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid
IUPAC Traditional name
2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid
Synonyms
Grifolic acid
CAS Number
80557-12-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP60034
Data Source Data ID Price
BioBioPha
BBP60034 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9590065  H Acceptors
H Donor LogD (pH = 5.5) 4.7353034 
LogD (pH = 7.4) 3.7538364  Log P 7.235115 
Molar Refractivity 114.1652 cm3 Polarizability 42.526287 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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