0YY

(2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic acid

Created:	2012-09-18
Last modified:	2012-12-14

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1 entries where 0YY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	6

2D diagram of 0YY

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Chemical Component Summary
Name	(2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic acid
Systematic Name (OpenEye OEToolkits)	(Z)-4-(4-octoxyphenyl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
Formula	C₁₈ H₂₄ O₅
Molecular Weight	320.38
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(\O)=C\C(=O)c1ccc(OCCCCCCCC)cc1
SMILES	CACTVS	3.370	CCCCCCCCOc1ccc(cc1)C(=O)C=C(O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCOc1ccc(cc1)C(=O)C=C(C(=O)O)O
Canonical SMILES	CACTVS	3.370	CCCCCCCCOc1ccc(cc1)C(=O)\C=C(O)\C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCOc1ccc(cc1)C(=O)/C=C(/C(=O)O)\O
InChI	InChI	1.03	InChI=1S/C18H24O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,13,20H,2-7,12H2,1H3,(H,21,22)/b17-13-
InChIKey	InChI	1.03	LOLDLWKHRAJWHI-LGMDPLHJSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.