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102402-84-6 molecular structure
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3-(adamantan-1-yl)pentane-2,4-dione

ChemBase ID: 58510
Molecular Formular: C15H22O2
Molecular Mass: 234.33398
Monoisotopic Mass: 234.16197994
SMILES and InChIs

SMILES:
C12CC3(CC(C1)CC(C2)C3)C(C(=O)C)C(=O)C
Canonical SMILES:
CC(=O)C(C12CC3CC(C2)CC(C1)C3)C(=O)C
InChI:
InChI=1S/C15H22O2/c1-9(16)14(10(2)17)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-14H,3-8H2,1-2H3
InChIKey:
QYCOSPWVQKZONV-UHFFFAOYSA-N

Cite this record

CBID:58510 http://www.chembase.cn/molecule-58510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(adamantan-1-yl)pentane-2,4-dione
IUPAC Traditional name
3-(adamantan-1-yl)pentane-2,4-dione
Synonyms
3-(1-Adamantyl)pentane-2,4-dione
CAS Number
102402-84-6
MDL Number
MFCD20502557
MFCD02258891
PubChem SID
162063273
PubChem CID
584545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 584545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.818591  H Acceptors
H Donor LogD (pH = 5.5) 2.7063198 
LogD (pH = 7.4) 2.7047002  Log P 2.7063406 
Molar Refractivity 66.3314 cm3 Polarizability 26.313885 Å3
Polar Surface Area 34.14 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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