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733740-19-7 | CIS-2-(2,5-DIMETHYLBENZOYL)CYCLOPENTANE-1-CARBOXYLIC ACID
CAS No: 733740-19-7 Catalog No: AG005EMD MDL No:
Product Description
Catalog Number:
AG005EMD
Chemical Name:
CIS-2-(2,5-DIMETHYLBENZOYL)CYCLOPENTANE-1-CARBOXYLIC ACID
CAS Number:
733740-19-7
Molecular Formula:
C15H18O3
Molecular Weight:
246.3016
IUPAC Name:
(1R,2S)-2-(2,5-dimethylbenzoyl)cyclopentane-1-carboxylic acid
InChI:
InChI=1S/C15H18O3/c1-9-6-7-10(2)13(8-9)14(16)11-4-3-5-12(11)15(17)18/h6-8,11-12H,3-5H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
InChI Key:
FLJWIBAXNGPNHL-NWDGAFQWSA-N
SMILES:
OC(=O)[C@@H]1CCC[C@@H]1C(=O)c1cc(C)ccc1C
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
246.126g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.306g/mol
Monoisotopic Mass:
246.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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