Home > Compound List > Compound details
52688-11-6 molecular structure
click picture or here to close

cyclohexyl 2-cyanoacetate

ChemBase ID: 253105
Molecular Formular: C9H13NO2
Molecular Mass: 167.20502
Monoisotopic Mass: 167.09462866
SMILES and InChIs

SMILES:
N#CCC(=O)OC1CCCCC1
Canonical SMILES:
N#CCC(=O)OC1CCCCC1
InChI:
InChI=1S/C9H13NO2/c10-7-6-9(11)12-8-4-2-1-3-5-8/h8H,1-6H2
InChIKey:
YESQLMJPTKPRSK-UHFFFAOYSA-N

Cite this record

CBID:253105 http://www.chembase.cn/molecule-253105.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexyl 2-cyanoacetate
IUPAC Traditional name
cyclohexyl 2-cyanoacetate
Synonyms
cyclohexyl cyanoacetate
CAS Number
52688-11-6
MDL Number
MFCD00014293
PubChem SID
164309015
PubChem CID
96357

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-26480 external link Add to cart Please log in.
Data Source Data ID
PubChem 96357 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.980721  H Acceptors
H Donor LogD (pH = 5.5) 1.6718528 
LogD (pH = 7.4) 1.6607502  Log P 1.6719962 
Molar Refractivity 43.7504 cm3 Polarizability 17.209942 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.466 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle