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162103501 molecular structure
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methyl 2-cyclopentyl-2-(2-hydroxyphenyl)acetate

ChemBase ID: 70156
Molecular Formular: C14H18O3
Molecular Mass: 234.29092
Monoisotopic Mass: 234.12559444
SMILES and InChIs

SMILES:
C(=O)(C(c1c(cccc1)O)C1CCCC1)OC
Canonical SMILES:
COC(=O)C(c1ccccc1O)C1CCCC1
InChI:
InChI=1S/C14H18O3/c1-17-14(16)13(10-6-2-3-7-10)11-8-4-5-9-12(11)15/h4-5,8-10,13,15H,2-3,6-7H2,1H3
InChIKey:
FAGDYKOFDODHHZ-UHFFFAOYSA-N

Cite this record

CBID:70156 http://www.chembase.cn/molecule-70156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-cyclopentyl-2-(2-hydroxyphenyl)acetate
IUPAC Traditional name
methyl 2-cyclopentyl-2-(2-hydroxyphenyl)acetate
Synonyms
Methyl 2-cyclopentyl-2-hydroxyphenylacetate
PubChem SID
162103501
PubChem CID
22998339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
075682 external link Add to cart Please log in.
Data Source Data ID
PubChem 22998339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.242102  H Acceptors
H Donor LogD (pH = 5.5) 3.1532302 
LogD (pH = 7.4) 3.1471434  Log P 3.1533084 
Molar Refractivity 65.2395 cm3 Polarizability 25.696493 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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