potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate

C8H13KO4 — CID 87530861

IUPACpotassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)[O-].OCCO.[K+]
InChIInChI=1S/C6H8O2.C2H6O2.K/c1-2-3-4-5-6(7)8;3-1-2-4;/h2-5H,1H3,(H,7,8);3-4H,1-2H2;/q;;+1/p-1/b3-2+,5-4+;;
InChIKeyNZQVACOCHQBWND-IOUXFWSCSA-M
MW212.29 g/mol
LogP-4.16
Rot. Bonds3

About potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate

potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate (PubChem CID 87530861) has the molecular formula C8H13KO4 and a molecular weight of 212.29 g/mol. Its IUPAC name is potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Namepotassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate
PubChem CID87530861
Molecular FormulaC8H13KO4
Molecular Weight212.29 g/mol
Exact Mass212.05
IUPAC Namepotassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)[O-].OCCO.[K+]
InChIInChI=1S/C6H8O2.C2H6O2.K/c1-2-3-4-5-6(7)8;3-1-2-4;/h2-5H,1H3,(H,7,8);3-4H,1-2H2;/q;;+1/p-1/b3-2+,5-4+;;
InChIKeyNZQVACOCHQBWND-IOUXFWSCSA-M
XLogP-4.16
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 5-4.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate)
CID 157318732
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;benzene;(2E,4E)-hexa-2,4-dienoate
CID 174738022
potassium;hexa-2,4-dienoate;propanoic acid
CID 161130297
dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid
CID 160911616
tetrapotassium;hexa-2,4-dienoate;phosphate
CID 173339817
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;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate?
The IUPAC name of potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate (CID 87530861) is potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)[O-].OCCO.[K+].
What is the InChIKey of potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate?
The InChIKey is NZQVACOCHQBWND-IOUXFWSCSA-M. The full InChI is InChI=1S/C6H8O2.C2H6O2.K/c1-2-3-4-5-6(7)8;3-1-2-4;/h2-5H,1H3,(H,7,8);3-4H,1-2H2;/q;;+1/p-1/b3-2+,5-4+;;.
What are the key properties of potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate?
potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate has a molecular weight of 212.29 g/mol, XLogP of -4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 87530861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).