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884091-24-1 molecular structure
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2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylic acid

ChemBase ID: 311970
Molecular Formular: C13H16O2
Molecular Mass: 204.26494
Monoisotopic Mass: 204.11502975
SMILES and InChIs

SMILES:
C1(C(C1)(C)C)(C(=O)O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)C1(CC1(C)C)C(=O)O
InChI:
InChI=1S/C13H16O2/c1-9-4-6-10(7-5-9)13(11(14)15)8-12(13,2)3/h4-7H,8H2,1-3H3,(H,14,15)
InChIKey:
SSLIEVKLCVTOOJ-UHFFFAOYSA-N

Cite this record

CBID:311970 http://www.chembase.cn/molecule-311970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylic acid
IUPAC Traditional name
2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylic acid
Synonyms
2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarboxylic acid
CAS Number
884091-24-1
MDL Number
MFCD02632338

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4296014  LogD (pH = 7.4) 0.6523269 
Log P 3.3467565  Molar Refractivity 58.7038 cm3
Polarizability 22.917765 Å3 Polar Surface Area 37.3 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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