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735269-73-5 | CIS-3-(4-METHOXYBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID
CAS No: 735269-73-5 Catalog No: AG005D4A MDL No:
Product Description
Catalog Number:
AG005D4A
Chemical Name:
CIS-3-(4-METHOXYBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID
CAS Number:
735269-73-5
Molecular Formula:
C15H18O4
Molecular Weight:
262.3010
IUPAC Name:
(1S,3R)-3-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
InChI:
InChI=1S/C15H18O4/c1-19-13-7-5-10(6-8-13)14(16)11-3-2-4-12(9-11)15(17)18/h5-8,11-12H,2-4,9H2,1H3,(H,17,18)/t11-,12+/m1/s1
InChI Key:
MFVOLQHUPMQCRA-NEPJUHHUSA-N
SMILES:
COc1ccc(cc1)C(=O)[C@@H]1CCC[C@@H](C1)C(=O)O
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
262.121g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
262.305g/mol
Monoisotopic Mass:
262.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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