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7439-33-0 molecular structure
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(1r,3r)-cyclobutane-1,3-dicarboxylic acid

ChemBase ID: 271769
Molecular Formular: C6H8O4
Molecular Mass: 144.12532
Monoisotopic Mass: 144.04225874
SMILES and InChIs

SMILES:
[C@@H]1(C(=O)O)C[C@@H](C(=O)O)C1
Canonical SMILES:
OC(=O)[C@@H]1C[C@H](C1)C(=O)O
InChI:
InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-
InChIKey:
WYHYNUWZLKTEEY-JPYJGEKTSA-N

Cite this record

CBID:271769 http://www.chembase.cn/molecule-271769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,3r)-cyclobutane-1,3-dicarboxylic acid
IUPAC Traditional name
(1r,3r)-cyclobutane-1,3-dicarboxylic acid
Synonyms
trans-cyclobutane-1,3-dicarboxylic acid
CAS Number
7439-33-0
MDL Number
MFCD12402316
PubChem SID
164327679
PubChem CID
137582

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 137582 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6287217  H Acceptors
H Donor LogD (pH = 5.5) -2.765511 
LogD (pH = 7.4) -6.0290346  Log P 0.22376369 
Molar Refractivity 30.8838 cm3 Polarizability 12.281904 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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