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85157-92-2 molecular structure
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1-(4-methoxyphenyl)-3,3-dimethylbutan-1-one

ChemBase ID: 180536
Molecular Formular: C13H18O2
Molecular Mass: 206.28082
Monoisotopic Mass: 206.13067982
SMILES and InChIs

SMILES:
C(=O)(CC(C)(C)C)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C(=O)CC(C)(C)C
InChI:
InChI=1S/C13H18O2/c1-13(2,3)9-12(14)10-5-7-11(15-4)8-6-10/h5-8H,9H2,1-4H3
InChIKey:
VYMFZBJTEADJCT-UHFFFAOYSA-N

Cite this record

CBID:180536 http://www.chembase.cn/molecule-180536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxyphenyl)-3,3-dimethylbutan-1-one
IUPAC Traditional name
1-(4-methoxyphenyl)-3,3-dimethylbutan-1-one
Synonyms
1-(4-Methoxyphenyl)-3,3-dimethylbutane-1-one
CAS Number
85157-92-2
PubChem SID
164236446
PubChem CID
21958004

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 21958004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.632118  H Acceptors
H Donor LogD (pH = 5.5) 3.1053927 
LogD (pH = 7.4) 3.1053927  Log P 3.1053927 
Molar Refractivity 61.1756 cm3 Polarizability 23.95012 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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