potassium;benzene;(2E,4E)-hexa-2,4-dienoate

C12H13KO2 — CID 174738022

IUPACpotassium;benzene;(2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)[O-].[K+].c1ccccc1
InChIInChI=1S/C6H8O2.C6H6.K/c1-2-3-4-5-6(7)8;1-2-4-6-5-3-1;/h2-5H,1H3,(H,7,8);1-6H;/q;;+1/p-1/b3-2+,5-4+;;
InChIKeyLUKMUXODFXEALH-IOUXFWSCSA-M
MW228.33 g/mol
LogP-1.44
Rot. Bonds2

About potassium;benzene;(2E,4E)-hexa-2,4-dienoate

potassium;benzene;(2E,4E)-hexa-2,4-dienoate (PubChem CID 174738022) has the molecular formula C12H13KO2 and a molecular weight of 228.33 g/mol. Its IUPAC name is potassium;benzene;(2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Namepotassium;benzene;(2E,4E)-hexa-2,4-dienoate
PubChem CID174738022
Molecular FormulaC12H13KO2
Molecular Weight228.33 g/mol
Exact Mass228.06
IUPAC Namepotassium;benzene;(2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)[O-].[K+].c1ccccc1
InChIInChI=1S/C6H8O2.C6H6.K/c1-2-3-4-5-6(7)8;1-2-4-6-5-3-1;/h2-5H,1H3,(H,7,8);1-6H;/q;;+1/p-1/b3-2+,5-4+;;
InChIKeyLUKMUXODFXEALH-IOUXFWSCSA-M
XLogP-1.44
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

potassium;disodium;tris(hexa-2,4-dienoate)
CID 160514983
dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid
CID 160911616
dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)
CID 157350399
copper bis((2E,4E)-hexa-2,4-dienoate)
CID 6436412
trisodium;tris((2E,4E)-hexa-2,4-dienoate)
CID 175798878
cadmium(2+);bis(hexa-2,4-dienoate)
CID 159713747
potassium;hexa-2,4-dienoate;propanoic acid
CID 161130297
calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid
CID 173392539
tetrapotassium;hexa-2,4-dienoate;phosphate
CID 173339817
potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate
CID 87530861
potassium;sodium;hexa-2,4-dienoate;hydrogen sulfite
CID 173048843
potassium;sodium;(2E,4E)-hexa-2,4-dienoate;hydron;sulfite
CID 173048841

Frequently Asked Questions

What is the IUPAC name of potassium;benzene;(2E,4E)-hexa-2,4-dienoate?
The IUPAC name of potassium;benzene;(2E,4E)-hexa-2,4-dienoate (CID 174738022) is potassium;benzene;(2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for potassium;benzene;(2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for potassium;benzene;(2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)[O-].[K+].c1ccccc1.
What is the InChIKey of potassium;benzene;(2E,4E)-hexa-2,4-dienoate?
The InChIKey is LUKMUXODFXEALH-IOUXFWSCSA-M. The full InChI is InChI=1S/C6H8O2.C6H6.K/c1-2-3-4-5-6(7)8;1-2-4-6-5-3-1;/h2-5H,1H3,(H,7,8);1-6H;/q;;+1/p-1/b3-2+,5-4+;;.
What are the key properties of potassium;benzene;(2E,4E)-hexa-2,4-dienoate?
potassium;benzene;(2E,4E)-hexa-2,4-dienoate has a molecular weight of 228.33 g/mol, XLogP of -1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;benzene;(2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 174738022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).