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25522-96-7 molecular structure
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3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one

ChemBase ID: 127896
Molecular Formular: C21H30O5
Molecular Mass: 362.4599
Monoisotopic Mass: 362.20932406
SMILES and InChIs

SMILES:
O=C(C1(O)C(=C(C(=O)C1CC=C(C)C)C(=O)CC(C)C)O)CC=C(C)C
Canonical SMILES:
CC(CC(=O)C1=C(O)C(C(C1=O)CC=C(C)C)(O)C(=O)CC=C(C)C)C
InChI:
InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3
InChIKey:
QARXXMMQVDCYGZ-UHFFFAOYSA-N

Cite this record

CBID:127896 http://www.chembase.cn/molecule-127896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
IUPAC Traditional name
isohumulone
Synonyms
Isohumulone
CAS Number
25522-96-7
PubChem SID
162222213
PubChem CID
93090
Chemspider ID
84039
Wikipedia Title
Isohumulone

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.5622788  H Acceptors
H Donor LogD (pH = 5.5) 0.39685982 
LogD (pH = 7.4) 0.38042325  Log P 3.9096916 
Molar Refractivity 104.0745 cm3 Polarizability 39.41687 Å3
Polar Surface Area 91.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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