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Summary Geometry Related PDB entries

ARL

Summary

Name:	7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC ACID
Formula:	C23 H32 O2
Formal charge:	0
Formula weight:	340.499 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2E,4E,6E)-7-(3,5-di-tert-butylphenyl)-3-methylocta-2,4,6-trienoic acid
OpenEye OEToolkits	1.5.0	(2E,4E,6E)-7-(3,5-ditert-butylphenyl)-3-methyl-octa-2,4,6-trienoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)\C=C(\C=C\C=C(\c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C)C
SMILES_CANONICAL	CACTVS	3.341	CC(/C=C/C=C(\C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C\C(O)=O
SMILES	CACTVS	3.341	CC(C=CC=C(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C\C(=C/C(=O)O)\C=C\C=C(/C)\c1cc(cc(c1)C(C)(C)C)C(C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(=CC(=O)O)C=CC=C(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+
InChIKey	InChI	1.03	JMPZTWDLOGTBPM-OUQSKUGOSA-N

218853

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