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945362-35-6 | trans-4-Benzoylcyclohexane-1-carboxylic acid
CAS No: 945362-35-6 Catalog No: AG01FASW MDL No:
Product Description
Catalog Number:
AG01FASW
Chemical Name:
trans-4-Benzoylcyclohexane-1-carboxylic acid
CAS Number:
945362-35-6
Molecular Formula:
C14H16O3
Molecular Weight:
232.2750
IUPAC Name:
4-benzoylcyclohexane-1-carboxylic acid
InChI:
InChI=1S/C14H16O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-5,11-12H,6-9H2,(H,16,17)
InChI Key:
IQSXTPDJHKVQAF-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)[C@@H]1CC[C@H](CC1)C(=O)O
Properties
Complexity:
284
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.11g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
232.279g/mol
Monoisotopic Mass:
232.11g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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