dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride

C20H22K2O4 — CID 173077256

IUPACdipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride
SMILESO=C(O)c1cc(C#CC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1.[H-].[H-].[K+].[K+]
InChIInChI=1S/C20H20O4.2K.2H/c21-18(22)16-6-12(7-17(8-16)19(23)24)1-2-20-9-13-3-14(10-20)5-15(4-13)11-20;;;;/h6-8,13-15H,3-5,9-11H2,(H,21,22)(H,23,24);;;;/q;2*+1;2*-1
InChIKeyXZMHPRXYXAZRMZ-UHFFFAOYSA-N
MW404.59 g/mol
LogP-2.12
Rot. Bonds2

About dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride

dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride (PubChem CID 173077256) has the molecular formula C20H22K2O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride.

Molecular Properties

Compound Namedipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride
PubChem CID173077256
Molecular FormulaC20H22K2O4
Molecular Weight404.59 g/mol
Exact Mass404.08
IUPAC Namedipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride
SMILESO=C(O)c1cc(C#CC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1.[H-].[H-].[K+].[K+]
InChIInChI=1S/C20H20O4.2K.2H/c21-18(22)16-6-12(7-17(8-16)19(23)24)1-2-20-9-13-3-14(10-20)5-15(4-13)11-20;;;;/h6-8,13-15H,3-5,9-11H2,(H,21,22)(H,23,24);;;;/q;2*+1;2*-1
InChIKeyXZMHPRXYXAZRMZ-UHFFFAOYSA-N
XLogP-2.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 5-2.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-adamantyl)ethynyl]-5-[2-[3-[2-(1-adamantyl)ethynyl]-5-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 141149711
4-[2-(1-adamantyl)ethynyl]benzoyl chloride
CID 86076473
5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid
CID 141251911
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane
CID 91111791
dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate
CID 66556663
3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
CID 140530012
5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid
CID 118591984
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid
CID 169487372
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102

Frequently Asked Questions

What is the IUPAC name of dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride?
The IUPAC name of dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride (CID 173077256) is dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride.
What is the SMILES notation for dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride?
The canonical SMILES for dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride is O=C(O)c1cc(C#CC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1.[H-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride?
The InChIKey is XZMHPRXYXAZRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4.2K.2H/c21-18(22)16-6-12(7-17(8-16)19(23)24)1-2-20-9-13-3-14(10-20)5-15(4-13)11-20;;;;/h6-8,13-15H,3-5,9-11H2,(H,21,22)(H,23,24);;;;/q;2*+1;2*-1.
What are the key properties of dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride?
dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride has a molecular weight of 404.59 g/mol, XLogP of -2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride is sourced from PubChem (CID 173077256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).