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Home Carboxys 2-Benzofurancarboxylic acid, 4,5,6,7-tetrahydro-3,6,6-trimethyl-4-oxo-

2-Benzofurancarboxylic acid, 4,5,6,7-tetrahydro-3,6,6-trimethyl-4-oxo-

CAS No.:
121625-80-7
Catalog Number:
AG0015G1
Molecular Formula:
C12H14O4
Molecular Weight:
222.2372
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Product Description
Catalog Number:
AG0015G1
Chemical Name:
2-Benzofurancarboxylic acid, 4,5,6,7-tetrahydro-3,6,6-trimethyl-4-oxo-
CAS Number:
121625-80-7
Molecular Formula:
C12H14O4
Molecular Weight:
222.2372
MDL Number:
MFCD03861577
IUPAC Name:
3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid
InChI:
InChI=1S/C12H14O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h4-5H2,1-3H3,(H,14,15)
InChI Key:
AUDCUKXUYOTTBM-UHFFFAOYSA-N
SMILES:
O=C1CC(C)(C)Cc2c1c(C)c(o2)C(=O)O
Properties
Complexity:
334  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.089g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
222.24g/mol
Monoisotopic Mass:
222.089g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
67.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties