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37845-05-9 molecular structure
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3-ethyladamantane-1-carboxylic acid

ChemBase ID: 59352
Molecular Formular: C13H20O2
Molecular Mass: 208.2967
Monoisotopic Mass: 208.14632988
SMILES and InChIs

SMILES:
C1C2CC3(CC1(CC(C2)C3)CC)C(=O)O
Canonical SMILES:
CCC12CC3CC(C1)CC(C2)(C3)C(=O)O
InChI:
InChI=1S/C13H20O2/c1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)
InChIKey:
ZJBLNYRNJSFPQO-UHFFFAOYSA-N

Cite this record

CBID:59352 http://www.chembase.cn/molecule-59352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyladamantane-1-carboxylic acid
IUPAC Traditional name
3-ethyladamantane-1-carboxylic acid
Synonyms
3-Ethyladamantane-1-carboxylic acid
CAS Number
37845-05-9
MDL Number
MFCD00218938
PubChem SID
162064115
PubChem CID
2736354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7423925  H Acceptors
H Donor LogD (pH = 5.5) 2.2975764 
LogD (pH = 7.4) 0.5205656  Log P 3.124392 
Molar Refractivity 57.4644 cm3 Polarizability 22.99868 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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