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41137-87-5 molecular structure
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(4E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one

ChemBase ID: 305423
Molecular Formular: C19H20O5
Molecular Mass: 328.3591
Monoisotopic Mass: 328.13107374
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CCC(=O)/C=C/CCc1ccc(c(c1)O)O)O)O
Canonical SMILES:
O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O
InChI:
InChI=1S/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2/b4-2+
InChIKey:
VWHYFMQKJYFLCC-DUXPYHPUSA-N

Cite this record

CBID:305423 http://www.chembase.cn/molecule-305423.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one
IUPAC Traditional name
(4E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one
Synonyms
Hirsutenone
CAS Number
41137-87-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01909
Data Source Data ID Price
BioBioPha
BBP01909 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.082788  H Acceptors
H Donor LogD (pH = 5.5) 4.3366838 
LogD (pH = 7.4) 4.327888  Log P 4.3367963 
Molar Refractivity 93.0595 cm3 Polarizability 34.98989 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Oil expand Show data source
Purity
96.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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