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699-55-8 molecular structure
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bicyclo[2.2.2]octane-1-carboxylic acid

ChemBase ID: 237804
Molecular Formular: C9H14O2
Molecular Mass: 154.20626
Monoisotopic Mass: 154.09937969
SMILES and InChIs

SMILES:
C12(C(=O)O)CCC(CC1)CC2
Canonical SMILES:
OC(=O)C12CCC(CC1)CC2
InChI:
InChI=1S/C9H14O2/c10-8(11)9-4-1-7(2-5-9)3-6-9/h7H,1-6H2,(H,10,11)
InChIKey:
PUNFICOCZAPAJV-UHFFFAOYSA-N

Cite this record

CBID:237804 http://www.chembase.cn/molecule-237804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bicyclo[2.2.2]octane-1-carboxylic acid
IUPAC Traditional name
bicyclo[2.2.2]octane-1-carboxylic acid
Synonyms
bicyclo[2.2.2]octane-1-carboxylic acid
CAS Number
699-55-8
MDL Number
MFCD00218755
PubChem SID
164293714
PubChem CID
136534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 136534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.683018  H Acceptors
H Donor LogD (pH = 5.5) 1.3917159 
LogD (pH = 7.4) -0.38614523  Log P 2.269464 
Molar Refractivity 41.0933 cm3 Polarizability 16.371702 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.151 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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