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140631-27-2 molecular structure
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2-[(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl]acetic acid

ChemBase ID: 304473
Molecular Formular: C12H18O4
Molecular Mass: 226.26892
Monoisotopic Mass: 226.12050906
SMILES and InChIs

SMILES:
[C@H]1([C@H](CCC1=O)CC(=O)O)C/C=C\CCO
Canonical SMILES:
OCC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O
InChI:
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1
InChIKey:
RZGFUGXQKMEMOO-BSANDHCLSA-N

Cite this record

CBID:304473 http://www.chembase.cn/molecule-304473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl]acetic acid
IUPAC Traditional name
12-hydroxyjasmonic acid
Synonyms
12-Hydroxyjasmonic acid
CAS Number
140631-27-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00668
Data Source Data ID Price
BioBioPha
BBP00668 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.462629  H Acceptors
H Donor LogD (pH = 5.5) -0.096467786 
LogD (pH = 7.4) -1.8613193  Log P 0.9776323 
Molar Refractivity 60.4852 cm3 Polarizability 23.108076 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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