barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride

C15H24BaO3 — CID 174696062

IUPACbarium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride
SMILESCC(C)(C)Oc1c(C(=O)O)cccc1C(C)(C)C.[Ba+2].[H-].[H-]
InChIInChI=1S/C15H22O3.Ba.2H/c1-14(2,3)11-9-7-8-10(13(16)17)12(11)18-15(4,5)6;;;/h7-9H,1-6H3,(H,16,17);;;/q;+2;2*-1
InChIKeyCMJGFQILYKGCAM-UHFFFAOYSA-N
MW389.68 g/mol
LogP3.70
Rot. Bonds2

About barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride

barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride (PubChem CID 174696062) has the molecular formula C15H24BaO3 and a molecular weight of 389.68 g/mol. Its IUPAC name is barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride.

Molecular Properties

Compound Namebarium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride
PubChem CID174696062
Molecular FormulaC15H24BaO3
Molecular Weight389.68 g/mol
Exact Mass390.08
IUPAC Namebarium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride
SMILESCC(C)(C)Oc1c(C(=O)O)cccc1C(C)(C)C.[Ba+2].[H-].[H-]
InChIInChI=1S/C15H22O3.Ba.2H/c1-14(2,3)11-9-7-8-10(13(16)17)12(11)18-15(4,5)6;;;/h7-9H,1-6H3,(H,16,17);;;/q;+2;2*-1
InChIKeyCMJGFQILYKGCAM-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.68
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-methylpropan-2-yl)oxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 73013106
2,3-ditert-butylbenzoic acid
CID 19875149
2-methyl-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 69362108
3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid
CID 151402321
carbonic acid;2-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 137455638
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
(2,6-ditert-butylphenyl) trifluoromethanesulfonate
CID 87391356
3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate
CID 87346943
2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
CID 56991164
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
3-tert-butyl-2-(diaminomethylideneamino)benzoic acid;hydrochloride
CID 142776771
3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid
CID 117095958

Frequently Asked Questions

What is the IUPAC name of barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride?
The IUPAC name of barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride (CID 174696062) is barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride.
What is the SMILES notation for barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride?
The canonical SMILES for barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride is CC(C)(C)Oc1c(C(=O)O)cccc1C(C)(C)C.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride?
The InChIKey is CMJGFQILYKGCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.Ba.2H/c1-14(2,3)11-9-7-8-10(13(16)17)12(11)18-15(4,5)6;;;/h7-9H,1-6H3,(H,16,17);;;/q;+2;2*-1.
What are the key properties of barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride?
barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride has a molecular weight of 389.68 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride is sourced from PubChem (CID 174696062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).