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178683-13-1 | Cyclopropanecarboxylic acid, 2-(1-oxobutyl)-, trans- (9CI)
CAS No: 178683-13-1 Catalog No: AG00268B MDL No:
Product Description
Catalog Number:
AG00268B
Chemical Name:
Cyclopropanecarboxylic acid, 2-(1-oxobutyl)-, trans- (9CI)
CAS Number:
178683-13-1
Molecular Formula:
C8H12O3
Molecular Weight:
156.1791
IUPAC Name:
(1R,2R)-2-butanoylcyclopropane-1-carboxylic acid
InChI:
InChI=1S/C8H12O3/c1-2-3-7(9)5-4-6(5)8(10)11/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6-/m1/s1
InChI Key:
LCHVSJZMHCOHTK-PHDIDXHHSA-N
SMILES:
CCCC(=O)[C@@H]1C[C@H]1C(=O)O
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
156.079g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
156.181g/mol
Monoisotopic Mass:
156.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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