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71230-66-5 | methyl 4-isopropyl-1-methylbicyclo(2.2.2)oct-5-ene-2-carboxylate
CAS No: 71230-66-5 Catalog No: AG005K1U MDL No:
Product Description
Catalog Number:
AG005K1U
Chemical Name:
methyl 4-isopropyl-1-methylbicyclo(2.2.2)oct-5-ene-2-carboxylate
CAS Number:
71230-66-5
Molecular Formula:
C14H22O2
Molecular Weight:
222.3233
IUPAC Name:
15-methyl-12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
InChI:
InChI=1S/C32H22N4O2/c1-16(2)36-30-20-9-5-7-11-22(20)32(38)24-15-13-18(28(34-36)26(24)30)17-12-14-23-25-27(17)33-35(3)29(25)19-8-4-6-10-21(19)31(23)37/h4-16H,1-3H3
InChI Key:
UQUZEVADSCXUQF-UHFFFAOYSA-N
SMILES:
COC(=O)C1CC2(CCC1(C)C=C2)C(C)C
Properties
Complexity:
985
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
494.174g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
494.554g/mol
Monoisotopic Mass:
494.174g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
69.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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