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28420-25-9 molecular structure
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(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid

ChemBase ID: 305105
Molecular Formular: C10H16O3
Molecular Mass: 184.23224
Monoisotopic Mass: 184.10994437
SMILES and InChIs

SMILES:
C(=O)(/C(=C/CCC(C=C)(O)C)/C)O
Canonical SMILES:
C=CC(CC/C=C(/C(=O)O)\C)(O)C
InChI:
InChI=1S/C10H16O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H,11,12)/b8-6+
InChIKey:
SSKWMOQUUQAJGV-SOFGYWHQSA-N

Cite this record

CBID:305105 http://www.chembase.cn/molecule-305105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid
IUPAC Traditional name
(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid
Synonyms
Linalool-1-oic acid
6-Hydroxy-2,6-dimethyl-2,7-octadienoic acid
CAS Number
28420-25-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01504
Data Source Data ID Price
BioBioPha
BBP01504 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.941961  H Acceptors
H Donor LogD (pH = 5.5) 1.1755309 
LogD (pH = 7.4) -0.5850009  Log P 1.839185 
Molar Refractivity 51.9238 cm3 Polarizability 19.8025 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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