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100330-50-5,MFCD24688654
Catalog No.:AA0001KI
100330-50-5 | Methyl 3-oxohept-6-ynoate
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Technical Information
Catalog Number:
AA0001KI
Chemical Name:
Methyl 3-oxohept-6-ynoate
CAS Number:
100330-50-5
Molecular Formula:
C8H10O3
Molecular Weight:
154.1632
MDL Number:
MFCD24688654
IUPAC Name:
methyl 3-oxohept-6-ynoate
InChI:
InChI=1S/C8H10O3/c1-3-4-5-7(9)6-8(10)11-2/h1H,4-6H2,2H3
InChI Key:
HSZWYTRZAPFGTG-UHFFFAOYSA-N
SMILES:
C#CCCC(=O)CC(=O)OC
Properties
Computed Properties
 
Complexity:
197  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
154.063g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
154.165g/mol
Monoisotopic Mass:
154.063g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5  

Synonyms
 
Methyl 3-oxohept-6-ynoate 
100330-50-5 
ZINC39184691 
AKOS030229899 
CS-0038476 
FT-0726590 
3-oxo-hept-6-ynoic acid methyl ester 
CID10351886 
6-Heptynoic acid, 3-oxo-, methyl ester 
ACMC-20m3dl 
SCHEMBL12561231 
CTK0G8930 
DTXSID50438470 
BCP18059 
3-Oxo-6-heptynoic acid methyl ester 
MFCD24688654 
Literature
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