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5669-14-7 molecular structure
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2,2-dimethyl-3-phenylpropanoic acid

ChemBase ID: 276549
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
C(=O)(C(Cc1ccccc1)(C)C)O
Canonical SMILES:
OC(=O)C(Cc1ccccc1)(C)C
InChI:
InChI=1S/C11H14O2/c1-11(2,10(12)13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,13)
InChIKey:
BQHWATVEWGHHHF-UHFFFAOYSA-N

Cite this record

CBID:276549 http://www.chembase.cn/molecule-276549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-3-phenylpropanoic acid
IUPAC Traditional name
2,2-dimethyl-3-phenylpropanoic acid
Synonyms
2,2-dimethyl-3-phenylpropanoic acid
CAS Number
5669-14-7
MDL Number
MFCD01722147
PubChem SID
164332459
PubChem CID
21880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.775591  H Acceptors
H Donor LogD (pH = 5.5) 2.3557904 
LogD (pH = 7.4) 0.5800582  Log P 3.1545634 
Molar Refractivity 51.0421 cm3 Polarizability 20.042934 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
49 - 51°C expand Show data source
Hydrophobicity(logP)
2.611 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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