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102402-84-6,MFCD02258891
Catalog No.:AA0007AA
102402-84-6 | 3-(1-Adamantyl)pentane-2,4-dione
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1g
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Technical Information
Catalog Number:
AA0007AA
Chemical Name:
3-(1-Adamantyl)pentane-2,4-dione
CAS Number:
102402-84-6
Molecular Formula:
C15H22O2
Molecular Weight:
234.3340
MDL Number:
MFCD02258891
IUPAC Name:
3-(1-adamantyl)pentane-2,4-dione
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
InChI Key:
QYCOSPWVQKZONV-UHFFFAOYSA-N
SMILES:
CC(=O)C(C12CC3CC(C2)CC(C1)C3)C(=O)C
Properties
Computed Properties
 
Complexity:
314  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.162g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
234.339g/mol
Monoisotopic Mass:
234.162g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  

Synonyms
 
102402-84-6 
3-(1-Adamantyl)-2,4-pentanedione 
QYCOSPWVQKZONV-UHFFFAOYSA-N 
ALBB-013864 
0611AA 
MFCD02258891 
SBB017452 
ZINC12363988 
AKOS004120339 
CA-1134 
MCULE-6687053094 
3-(1-Adamantyl)-2,4-pentanedione # 
3-(adamantan-1-yl)pentane-2,4-dione 
Pentane-2,4-dione, 3-(1-adamantyl)- 
AJ-61724 
ST078445 
FT-0683785 
Y-8246 
I14-27451 
2,4-Pentanedione, 3-tricyclo[3.3.1.13,7]dec-1-yl- 
2,4-pentanedione, 3-tricyclo[3.3.1.1~3,7~]dec-1-yl- 
C15H22O2 
AR-1E5868 
3-(1-adamantyl)pentane-2,4-dione 
CID584545 
102433-45-4 
3-adamantanylpentane-2,4-dione 
PubChem21539 
AC1LBL0U 
AC1Q5C8X 
CTK4A1004 
DTXSID50342801 
Literature
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