76D

2,4,6-tri(propan-2-yl)benzoic acid

Created:	2013-12-13
Last modified:	2020-06-05

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1 entries where 76D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	6

2D diagram of 76D

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Chemical Component Summary
Name	2,4,6-tri(propan-2-yl)benzoic acid
Synonyms	2,4,6-triisopropylbenzoic acid
Systematic Name (OpenEye OEToolkits)	2,4,6-tri(propan-2-yl)benzoic acid
Formula	C₁₆ H₂₄ O₂
Molecular Weight	248.361
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
SMILES	CACTVS	3.385	CC(C)c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C
SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C
Canonical SMILES	CACTVS	3.385	CC(C)c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C
InChI	InChI	1.03	InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)
InChIKey	InChI	1.03	ULVHAZFBJJXIDO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3400905
PubChem	96214
ChEMBL	CHEMBL3400905
CCDC/CSD	ITEGEU, FIKBEI
COD	7106527

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.