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20116-32-9 molecular structure
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3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid

ChemBase ID: 7713
Molecular Formular: C13H13F9O4
Molecular Mass: 404.2255488
Monoisotopic Mass: 404.06701288
SMILES and InChIs

SMILES:
C1(C(CC(C1)(C(=O)O)C(=O)O)CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C
Canonical SMILES:
CC1CC(CC1CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(=O)O)C(=O)O
InChI:
InChI=1S/C13H13F9O4/c1-5-2-9(7(23)24,8(25)26)3-6(5)4-10(14,15)11(16,17)12(18,19)13(20,21)22/h5-6H,2-4H2,1H3,(H,23,24)(H,25,26)
InChIKey:
ZRDCDISSPANBPT-UHFFFAOYSA-N

Cite this record

CBID:7713 http://www.chembase.cn/molecule-7713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid
IUPAC Traditional name
3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic acid
Synonyms
3-(1H,1H-Nonafluoropentyl)-4-methylcyclopentane-1,1-dicarboxylic acid
CAS Number
20116-32-9
MDL Number
MFCD01320755
PubChem SID
160971020
PubChem CID
2775842

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775842 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8008046  H Acceptors
H Donor LogD (pH = 5.5) -0.7809412 
LogD (pH = 7.4) -2.5259717  Log P 4.293648 
Molar Refractivity 64.3622 cm3 Polarizability 24.504047 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
130-131°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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