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15760-36-8 molecular structure
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3-methylidenecyclobutane-1-carboxylic acid

ChemBase ID: 54220
Molecular Formular: C6H8O2
Molecular Mass: 112.12652
Monoisotopic Mass: 112.0524295
SMILES and InChIs

SMILES:
C1(C(=O)O)CC(=C)C1
Canonical SMILES:
OC(=O)C1CC(=C)C1
InChI:
InChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H,7,8)
InChIKey:
NNKLICLIBKMDOY-UHFFFAOYSA-N

Cite this record

CBID:54220 http://www.chembase.cn/molecule-54220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylidenecyclobutane-1-carboxylic acid
IUPAC Traditional name
3-methylidenecyclobutane-1-carboxylic acid
Synonyms
3-Methylenecyclobutanecarboxylic acid
3-Methylidenecyclobutane-1-carboxylic acid
3-Methylenecyclobutane-1-carboxylic acid 97%
CAS Number
15760-36-8
MDL Number
MFCD00101901
PubChem SID
162058983
PubChem CID
27475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 27475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6082096  H Acceptors
H Donor LogD (pH = 5.5) -0.002821319 
LogD (pH = 7.4) -1.7791338  Log P 0.94039243 
Molar Refractivity 28.97 cm3 Polarizability 11.343062 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
102-103/8.3°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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