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68227-50-9 | POTASSIUM 5-CARBOXY-4-HEXYLCYCLOHEX-2-ENE-1-OCTANOATE
CAS No: 68227-50-9 Catalog No: AG005LP2 MDL No:
Product Description
Catalog Number:
AG005LP2
Chemical Name:
POTASSIUM 5-CARBOXY-4-HEXYLCYCLOHEX-2-ENE-1-OCTANOATE
CAS Number:
68227-50-9
Molecular Formula:
C21H35KO4
Molecular Weight:
390.5985
IUPAC Name:
potassium;5-(7-carboxyheptyl)-2-hexylcyclohex-3-ene-1-carboxylate
InChI:
InChI=1S/C21H36O4.K/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23;/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChI Key:
NQEIIANRMIDQRR-UHFFFAOYSA-M
SMILES:
CCCCCCC1C=CC(CC1C(=O)O)CCCCCCCC(=O)[O-].[K+]
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
390.217g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
390.605g/mol
Monoisotopic Mass:
390.217g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
77.4A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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