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167965-98-2 molecular structure
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(1R,4S)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl acetate

ChemBase ID: 796266
Molecular Formular: C9H14O3
Molecular Mass: 170.20566
Monoisotopic Mass: 170.09429431
SMILES and InChIs

SMILES:
[C@@H]1(C=C[C@H](C1(C)C)OC(=O)C)O
Canonical SMILES:
O[C@H]1C=C[C@H](C1(C)C)OC(=O)C
InChI:
InChI=1S/C9H14O3/c1-6(10)12-8-5-4-7(11)9(8,2)3/h4-5,7-8,11H,1-3H3/t7-,8+/m0/s1
InChIKey:
KWRCXTGFXIDOSH-JGVFFNPUSA-N

Cite this record

CBID:796266 http://www.chembase.cn/molecule-796266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4S)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl acetate
IUPAC Traditional name
(1R,4S)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl acetate
Synonyms
(1S,4R)-4-acetoxy-5,5-dimethyl-2-cyclopentene-1-ol
CAS Number
167965-98-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2062 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.246572  H Acceptors
H Donor LogD (pH = 5.5) 0.7393061 
LogD (pH = 7.4) 0.73930603  Log P 0.7393061 
Molar Refractivity 45.0198 cm3 Polarizability 17.74087 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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