dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid

C18H22K2O6 — CID 160911616

IUPACdipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[K+].[K+]
InChIInChI=1S/3C6H8O2.2K/c3*1-2-3-4-5-6(7)8;;/h3*2-5H,1H3,(H,7,8);;/q;;;2*+1/p-2/b3*3-2+,5-4+;;
InChIKeyYXYVWMNRFOQYMU-QWMMPXIASA-L
MW412.56 g/mol
LogP-5.05
Rot. Bonds6

About dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid

dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid (PubChem CID 160911616) has the molecular formula C18H22K2O6 and a molecular weight of 412.56 g/mol. Its IUPAC name is dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid.

Molecular Properties

Compound Namedipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid
PubChem CID160911616
Molecular FormulaC18H22K2O6
Molecular Weight412.56 g/mol
Exact Mass412.07
IUPAC Namedipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[K+].[K+]
InChIInChI=1S/3C6H8O2.2K/c3*1-2-3-4-5-6(7)8;;/h3*2-5H,1H3,(H,7,8);;/q;;;2*+1/p-2/b3*3-2+,5-4+;;
InChIKeyYXYVWMNRFOQYMU-QWMMPXIASA-L
XLogP-5.05
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 5-5.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid
CID 173392539
potassium;benzene;(2E,4E)-hexa-2,4-dienoate
CID 174738022
potassium;disodium;tris(hexa-2,4-dienoate)
CID 160514983
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
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
dipotassium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173074138
cadmium(2+);bis(hexa-2,4-dienoate)
CID 159713747
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
hexa-2,4-dienoic acid;sulfane
CID 173071228

Frequently Asked Questions

What is the IUPAC name of dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid?
The IUPAC name of dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid (CID 160911616) is dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid.
What is the SMILES notation for dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid?
The canonical SMILES for dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid is C/C=C/C=C/C(=O)O.C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid?
The InChIKey is YXYVWMNRFOQYMU-QWMMPXIASA-L. The full InChI is InChI=1S/3C6H8O2.2K/c3*1-2-3-4-5-6(7)8;;/h3*2-5H,1H3,(H,7,8);;/q;;;2*+1/p-2/b3*3-2+,5-4+;;.
What are the key properties of dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid?
dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid has a molecular weight of 412.56 g/mol, XLogP of -5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;bis((2E,4E)-hexa-2,4-dienoate);(2E,4E)-hexa-2,4-dienoic acid is sourced from PubChem (CID 160911616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).