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892-01-3 | Cyclohexanepropanoicacid, 2-oxo-1-(phenylmethyl)-
CAS No: 892-01-3 Catalog No: AG0046BI MDL No:
Product Description
Catalog Number:
AG0046BI
Chemical Name:
Cyclohexanepropanoicacid, 2-oxo-1-(phenylmethyl)-
CAS Number:
892-01-3
Molecular Formula:
C16H20O3
Molecular Weight:
260.3282
IUPAC Name:
3-(1-benzyl-2-oxocyclohexyl)propanoic acid
InChI:
InChI=1S/C16H20O3/c17-14-8-4-5-10-16(14,11-9-15(18)19)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,18,19)
InChI Key:
QQWBGHWKTDIMCX-UHFFFAOYSA-N
SMILES:
OC(=O)CCC1(CCCCC1=O)Cc1ccccc1
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.141g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
260.333g/mol
Monoisotopic Mass:
260.141g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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