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202577-30-8 molecular structure
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1-{[(5,5-diethoxypentyl)oxy]methyl}adamantane

ChemBase ID: 167269
Molecular Formular: C20H36O3
Molecular Mass: 324.49804
Monoisotopic Mass: 324.26644501
SMILES and InChIs

SMILES:
C12CC3CC(C1)CC(C2)(C3)COCCCCC(OCC)OCC
Canonical SMILES:
CCOC(OCC)CCCCOCC12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C20H36O3/c1-3-22-19(23-4-2)7-5-6-8-21-15-20-12-16-9-17(13-20)11-18(10-16)14-20/h16-19H,3-15H2,1-2H3
InChIKey:
XIRWISUXRAUTNM-UHFFFAOYSA-N

Cite this record

CBID:167269 http://www.chembase.cn/molecule-167269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(5,5-diethoxypentyl)oxy]methyl}adamantane
IUPAC Traditional name
1-{[(5,5-diethoxypentyl)oxy]methyl}adamantane
Synonyms
1-[[(5,5-Diethoxypentyl)oxy]methyl]tricyclo[3.3.1.13,7]decane
1-(5,5-Diethoxypentyloxymethyl)adamantane
CAS Number
202577-30-8
PubChem SID
162261402
PubChem CID
21264488

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D441950 external link Add to cart
PubChem 21264488 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 21264488 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2891717  LogD (pH = 7.4) 4.2891717 
Log P 4.2891717  Molar Refractivity 93.7402 cm3
Polarizability 37.45402 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Ethyl Acetate expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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