potassium;disodium;tris(hexa-2,4-dienoate)

C18H21KNa2O6 — CID 160514983

IUPACpotassium;disodium;tris(hexa-2,4-dienoate)
SMILESCC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].[K+].[Na+].[Na+]
InChIInChI=1S/3C6H8O2.K.2Na/c3*1-2-3-4-5-6(7)8;;;/h3*2-5H,1H3,(H,7,8);;;/q;;;3*+1/p-3
InChIKeyQTNMVKWDBDCBLQ-UHFFFAOYSA-K
MW418.44 g/mol
LogP-9.38
Rot. Bonds6

About potassium;disodium;tris(hexa-2,4-dienoate)

potassium;disodium;tris(hexa-2,4-dienoate) (PubChem CID 160514983) has the molecular formula C18H21KNa2O6 and a molecular weight of 418.44 g/mol. Its IUPAC name is potassium;disodium;tris(hexa-2,4-dienoate).

Molecular Properties

Compound Namepotassium;disodium;tris(hexa-2,4-dienoate)
PubChem CID160514983
Molecular FormulaC18H21KNa2O6
Molecular Weight418.44 g/mol
Exact Mass418.08
IUPAC Namepotassium;disodium;tris(hexa-2,4-dienoate)
SMILESCC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].[K+].[Na+].[Na+]
InChIInChI=1S/3C6H8O2.K.2Na/c3*1-2-3-4-5-6(7)8;;;/h3*2-5H,1H3,(H,7,8);;;/q;;;3*+1/p-3
InChIKeyQTNMVKWDBDCBLQ-UHFFFAOYSA-K
XLogP-9.38
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 5-9.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

trisodium;tris((2E,4E)-hexa-2,4-dienoate)
CID 175798878
copper bis((2E,4E)-hexa-2,4-dienoate)
CID 6436412
cadmium(2+);bis(hexa-2,4-dienoate)
CID 159713747
dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)
CID 157350399
potassium;sodium;hexa-2,4-dienoate;hydrogen sulfite
CID 173048843
potassium;benzene;(2E,4E)-hexa-2,4-dienoate
CID 174738022
potassium;sodium;(2E,4E)-hexa-2,4-dienoate;hydron;sulfite
CID 173048841
tetrapotassium;hexa-2,4-dienoate;phosphate
CID 173339817
dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid
CID 160911616
potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate
CID 87530861
potassium;hexa-2,4-dienoate;propanoic acid
CID 161130297
calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid
CID 173392539

Frequently Asked Questions

What is the IUPAC name of potassium;disodium;tris(hexa-2,4-dienoate)?
The IUPAC name of potassium;disodium;tris(hexa-2,4-dienoate) (CID 160514983) is potassium;disodium;tris(hexa-2,4-dienoate).
What is the SMILES notation for potassium;disodium;tris(hexa-2,4-dienoate)?
The canonical SMILES for potassium;disodium;tris(hexa-2,4-dienoate) is CC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].[K+].[Na+].[Na+].
What is the InChIKey of potassium;disodium;tris(hexa-2,4-dienoate)?
The InChIKey is QTNMVKWDBDCBLQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H8O2.K.2Na/c3*1-2-3-4-5-6(7)8;;;/h3*2-5H,1H3,(H,7,8);;;/q;;;3*+1/p-3.
What are the key properties of potassium;disodium;tris(hexa-2,4-dienoate)?
potassium;disodium;tris(hexa-2,4-dienoate) has a molecular weight of 418.44 g/mol, XLogP of -9.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;disodium;tris(hexa-2,4-dienoate) is sourced from PubChem (CID 160514983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).