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312318-69-7 molecular structure
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1-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propan-1-one

ChemBase ID: 310744
Molecular Formular: C16H22O3
Molecular Mass: 262.34408
Monoisotopic Mass: 262.15689456
SMILES and InChIs

SMILES:
C1(C(=O)CCc2ccc(cc2)OC)(O)CCCCC1
Canonical SMILES:
COc1ccc(cc1)CCC(=O)C1(O)CCCCC1
InChI:
InChI=1S/C16H22O3/c1-19-14-8-5-13(6-9-14)7-10-15(17)16(18)11-3-2-4-12-16/h5-6,8-9,18H,2-4,7,10-12H2,1H3
InChIKey:
WKBCGFKBGIWXAW-UHFFFAOYSA-N

Cite this record

CBID:310744 http://www.chembase.cn/molecule-310744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propan-1-one
IUPAC Traditional name
1-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propan-1-one
Synonyms
1-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propan-1-one
CAS Number
312318-69-7
MDL Number
MFCD00764053

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) 3.4376867  LogD (pH = 7.4) 3.4376857 
Log P 3.4376867  Molar Refractivity 74.7371 cm3
Polarizability 29.379503 Å3 Polar Surface Area 46.53 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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