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133208-79-4 | Cyclohexanepropanoic acid, 1-acetyl-2-oxo-, phenylmethyl ester
CAS No: 133208-79-4 Catalog No: AG0014EH MDL No:
Product Description
Catalog Number:
AG0014EH
Chemical Name:
Cyclohexanepropanoic acid, 1-acetyl-2-oxo-, phenylmethyl ester
CAS Number:
133208-79-4
Molecular Formula:
C18H22O4
Molecular Weight:
302.3649
IUPAC Name:
benzyl 3-(1-acetyl-2-oxocyclohexyl)propanoate
InChI:
InChI=1S/C18H22O4/c1-14(19)18(11-6-5-9-16(18)20)12-10-17(21)22-13-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-13H2,1H3
InChI Key:
STATXLAGXOZFTG-UHFFFAOYSA-N
SMILES:
O=C(OCc1ccccc1)CCC1(CCCCC1=O)C(=O)C
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.152g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
302.37g/mol
Monoisotopic Mass:
302.152g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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