Home > Compound List > Compound details
116409-75-7 molecular structure
click picture or here to close

16,17-dichloroheptadecanoic acid

ChemBase ID: 91054
Molecular Formular: C17H32Cl2O2
Molecular Mass: 339.34078
Monoisotopic Mass: 338.17793562
SMILES and InChIs

SMILES:
ClC(CCl)CCCCCCCCCCCCCCC(=O)O
Canonical SMILES:
ClCC(CCCCCCCCCCCCCCC(=O)O)Cl
InChI:
InChI=1S/C17H32Cl2O2/c18-15-16(19)13-11-9-7-5-3-1-2-4-6-8-10-12-14-17(20)21/h16H,1-15H2,(H,20,21)
InChIKey:
ITMRXTONPIMQLR-UHFFFAOYSA-N

Cite this record

CBID:91054 http://www.chembase.cn/molecule-91054.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
16,17-dichloroheptadecanoic acid
IUPAC Traditional name
16,17-dichloroheptadecanoic acid
Synonyms
16,17-Dichloroheptadecanoic acid
CAS Number
116409-75-7
MDL Number
MFCD00082605
PubChem SID
162077758
PubChem CID
2735987

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6494 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735987 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 6.2429476 
LogD (pH = 7.4) 4.4838123  Log P 6.898753 
Molar Refractivity 91.0768 cm3 Polarizability 36.202366 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
54-55°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR6494 external link
Radiopharmaceutical precursor

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