ISDA: 25IN

Structural Complex

Chemical ID: A1E8P

IUPAC Name: [(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C15 H27 O4 P

Molecular weight: 302.346

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 15

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9+,15-11-
InChIKey	InChI	1.06	ALEWCKXBHSDCCT-PVMFERMNSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)=CCCC(/C)=C/CC\C(C)=C/CO[P](O)(O)=O
SMILES	CACTVS	3.385	CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=CCC/C(=C/CC/C(=C\COP(=O)(O)O)/C)/C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)C