dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate

C16H20K2O8 — CID 160506595

IUPACdipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate
SMILESCOC(=O)c1ccc(OCC(=O)OC(C)(C)C)c(C)c1.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C15H20O5.CH2O3.2K/c1-10-8-11(14(17)18-5)6-7-12(10)19-9-13(16)20-15(2,3)4;2-1(3)4;;/h6-8H,9H2,1-5H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyQSMLGTVPHNXEDS-UHFFFAOYSA-L
MW418.52 g/mol
LogP-5.94
Rot. Bonds4

About dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate

dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate (PubChem CID 160506595) has the molecular formula C16H20K2O8 and a molecular weight of 418.52 g/mol. Its IUPAC name is dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate.

Molecular Properties

Compound Namedipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate
PubChem CID160506595
Molecular FormulaC16H20K2O8
Molecular Weight418.52 g/mol
Exact Mass418.04
IUPAC Namedipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate
SMILESCOC(=O)c1ccc(OCC(=O)OC(C)(C)C)c(C)c1.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C15H20O5.CH2O3.2K/c1-10-8-11(14(17)18-5)6-7-12(10)19-9-13(16)20-15(2,3)4;2-1(3)4;;/h6-8H,9H2,1-5H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyQSMLGTVPHNXEDS-UHFFFAOYSA-L
XLogP-5.94
TPSA125.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 5-5.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 67072235
tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol
CID 157294569
methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 66936173
2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 86750899
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate
CID 86005684
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
CID 4228987
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805

Frequently Asked Questions

What is the IUPAC name of dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate?
The IUPAC name of dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate (CID 160506595) is dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate.
What is the SMILES notation for dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate?
The canonical SMILES for dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate is COC(=O)c1ccc(OCC(=O)OC(C)(C)C)c(C)c1.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate?
The InChIKey is QSMLGTVPHNXEDS-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H20O5.CH2O3.2K/c1-10-8-11(14(17)18-5)6-7-12(10)19-9-13(16)20-15(2,3)4;2-1(3)4;;/h6-8H,9H2,1-5H3;(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate?
dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate has a molecular weight of 418.52 g/mol, XLogP of -5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate is sourced from PubChem (CID 160506595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).