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77903-57-2 | Hexanoic acid, 2,5,5-trimethyl-4-oxo-, methyl ester
CAS No: 77903-57-2 Catalog No: AG005EI2 MDL No:
Product Description
Catalog Number:
AG005EI2
Chemical Name:
Hexanoic acid, 2,5,5-trimethyl-4-oxo-, methyl ester
CAS Number:
77903-57-2
Molecular Formula:
C10H18O3
Molecular Weight:
186.2481
IUPAC Name:
methyl 2,5,5-trimethyl-4-oxohexanoate
InChI:
InChI=1S/C10H18O3/c1-7(9(12)13-5)6-8(11)10(2,3)4/h7H,6H2,1-5H3
InChI Key:
AYFCJJGXDYVQAL-UHFFFAOYSA-N
SMILES:
COC(=O)C(CC(=O)C(C)(C)C)C
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.126g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
186.251g/mol
Monoisotopic Mass:
186.126g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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