1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1Z,5E,9Z)-cyclododeca-1,5,9-triene;(1Z,5E,9E)-cyclododeca-1,5,9-triene;(1E,5E,9E)-cyclododeca-1,5,9-triene

2.1.2 InChI

InChI=1S/3C12H18/c3*1-2-4-6-8-10-12-11-9-7-5-3-1/h3*1-2,7-10H,3-6,11-12H2/b2-1+,9-7+,10-8+;2-1-,9-7+,10-8+;2-1-,9-7-,10-8+

2.1.3 InChI Key

LRVJQQXMZQNNRE-GSBSXDKESA-N

2.1.4 Canonical SMILES

C1CC=CCCC=CCCC=C1.C1CC=CCCC=CCCC=C1.C1CC=CCCC=CCCC=C1

2.1.5 Isomeric SMILES

C1/C=C/CC/C=C/CC/C=C/C1.C1/C=C/CC/C=C\CC/C=C/C1.C1/C=C/CC/C=C\CC/C=C\C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos024390780

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₅₄
Molecular Weight	486.8 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	486.422551722 g/mol
Monoisotopic Mass	486.422551722 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	121
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	9
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Sbb059894