dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate

C19H16K2O11 — CID 21285853

IUPACdipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
SMILESCC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)[O-].O=C([O-])O.[K+].[K+]
InChIInChI=1S/2C9H8O4.CH2O3.2K/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;;/h2*2-5H,1H3,(H,11,12);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyBPJBWVNIIOPEGB-UHFFFAOYSA-L
MW498.52 g/mol
LogP-5.82
Rot. Bonds4

About dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate

dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate (PubChem CID 21285853) has the molecular formula C19H16K2O11 and a molecular weight of 498.52 g/mol. Its IUPAC name is dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate.

Molecular Properties

Compound Namedipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
PubChem CID21285853
Molecular FormulaC19H16K2O11
Molecular Weight498.52 g/mol
Exact Mass498.00
IUPAC Namedipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
SMILESCC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)[O-].O=C([O-])O.[K+].[K+]
InChIInChI=1S/2C9H8O4.CH2O3.2K/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;;/h2*2-5H,1H3,(H,11,12);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyBPJBWVNIIOPEGB-UHFFFAOYSA-L
XLogP-5.82
TPSA190.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 5-5.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
2-acetyloxybenzoic acid;ethene
CID 67877309
calcium;2-acetyloxybenzoate;urea
CID 23618458
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
CID 67784645
CID 67784645
CID 67770189
CID 67770189
dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate
CID 139056948
(2-carbamoylphenyl) acetate;2-hydroxybenzoic acid
CID 6453966

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate?
The IUPAC name of dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate (CID 21285853) is dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate.
What is the SMILES notation for dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate?
The canonical SMILES for dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate is CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)[O-].O=C([O-])O.[K+].[K+].
What is the InChIKey of dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate?
The InChIKey is BPJBWVNIIOPEGB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H8O4.CH2O3.2K/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;;/h2*2-5H,1H3,(H,11,12);(H2,2,3,4);;/q;;;2*+1/p-2.
What are the key properties of dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate?
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate has a molecular weight of 498.52 g/mol, XLogP of -5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate is sourced from PubChem (CID 21285853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).