Home > Compound List > Compound details
22575-75-3 molecular structure
click picture or here to close

3-(2-oxocyclododecyl)propanoic acid

ChemBase ID: 79429
Molecular Formular: C15H26O3
Molecular Mass: 254.36514
Monoisotopic Mass: 254.18819469
SMILES and InChIs

SMILES:
O=C1C(CCC(=O)O)CCCCCCCCCC1
Canonical SMILES:
OC(=O)CCC1CCCCCCCCCCC1=O
InChI:
InChI=1S/C15H26O3/c16-14-10-8-6-4-2-1-3-5-7-9-13(14)11-12-15(17)18/h13H,1-12H2,(H,17,18)
InChIKey:
ZWJHEHCSBAMCBQ-UHFFFAOYSA-N

Cite this record

CBID:79429 http://www.chembase.cn/molecule-79429.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-oxocyclododecyl)propanoic acid
IUPAC Traditional name
3-(2-oxocyclododecyl)propanoic acid
Synonyms
3-(2-oxocyclododecyl)propanoic acid
CAS Number
22575-75-3
MDL Number
MFCD00180246
PubChem SID
162044192
PubChem CID
2775083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7759967  H Acceptors
H Donor LogD (pH = 5.5) 3.469056 
LogD (pH = 7.4) 1.693343  Log P 4.267488 
Molar Refractivity 71.2953 cm3 Polarizability 28.213366 Å3
Polar Surface Area 54.37 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

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