Home > Compound List > Compound details
70110-61-1 molecular structure
click picture or here to close

5-pentacosylbenzene-1,3-diol

ChemBase ID: 304619
Molecular Formular: C31H56O2
Molecular Mass: 460.77514
Monoisotopic Mass: 460.42803103
SMILES and InChIs

SMILES:
C(CCCCCc1cc(cc(c1)O)O)CCCCCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O
InChI:
InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3
InChIKey:
GDJMJAKVVSGNLA-UHFFFAOYSA-N

Cite this record

CBID:304619 http://www.chembase.cn/molecule-304619.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-pentacosylbenzene-1,3-diol
IUPAC Traditional name
5-pentacosylbenzene-1,3-diol
Synonyms
5-Pentacosyl-1,3-benzenediol
5-Pentacosylresorcinol
CAS Number
70110-61-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00852
Data Source Data ID Price
BioBioPha
BBP00852 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.359033  H Acceptors
H Donor LogD (pH = 5.5) 12.549125 
LogD (pH = 7.4) 12.544465  Log P 12.549185 
Molar Refractivity 145.485 cm3 Polarizability 57.579445 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds 24 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder 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