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15291-66-4 molecular structure
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3,5,7-trimethyladamantane-1-carboxylic acid

ChemBase ID: 58416
Molecular Formular: C14H22O2
Molecular Mass: 222.32328
Monoisotopic Mass: 222.16197994
SMILES and InChIs

SMILES:
C1C2(CC3(CC1(CC(C2)(C3)C)C)C(=O)O)C
Canonical SMILES:
OC(=O)C12CC3(C)CC(C2)(CC(C1)(C3)C)C
InChI:
InChI=1S/C14H22O2/c1-11-4-12(2)6-13(3,5-11)9-14(7-11,8-12)10(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKey:
DHIIUPVOLLOORM-UHFFFAOYSA-N

Cite this record

CBID:58416 http://www.chembase.cn/molecule-58416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5,7-trimethyladamantane-1-carboxylic acid
IUPAC Traditional name
3,5,7-trimethyladamantane-1-carboxylic acid
Synonyms
3,5,7-Trimethyladamantane-1-carboxylic acid
CAS Number
15291-66-4
MDL Number
MFCD00187581
PubChem SID
162063179
PubChem CID
2802268

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2802268 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.789596  H Acceptors
H Donor LogD (pH = 5.5) 2.4928758 
LogD (pH = 7.4) 0.7178565  Log P 3.2799177 
Molar Refractivity 61.8136 cm3 Polarizability 24.838379 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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