ISDA: 3OAX

Structural Complex

Chemical ID: 4E6

IUPAC Name: (4E,6E)-hexadeca-1,4,6-triene

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C16 H28

Molecular weight: 220.394

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 12

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(4E,6E)-hexadeca-1,4,6-triene
OpenEye OEToolkits	1.7.0	(4E,6E)-hexadeca-1,4,6-triene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=C/C=C/CCCCCCCCC)\C\C=C
SMILES_CANONICAL	CACTVS	3.370	CCCCCCCCC\C=C\C=C\CC=C
SMILES	CACTVS	3.370	CCCCCCCCCC=CC=CCC=C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCCCCCCCC/C=C/C=C/CC=C
SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCCC=CC=CCC=C
InChI	InChI	1.03	InChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3,7,9,11,13H,1,4-6,8,10,12,14-16H2,2H3/b9-7+,13-11+
InChIKey	InChI	1.03	OPBISVRDVDRVHM-PTSVWTKZSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	52945223
ZINC	ZINC000064746431