trisodium;tris((2E,4E)-hexa-2,4-dienoate)

C18H21Na3O6 — CID 175798878

IUPACtrisodium;tris((2E,4E)-hexa-2,4-dienoate)
SMILESC/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/3C6H8O2.3Na/c3*1-2-3-4-5-6(7)8;;;/h3*2-5H,1H3,(H,7,8);;;/q;;;3*+1/p-3/b3*3-2+,5-4+;;;
InChIKeyXJMUDCVCYSKFIM-WFHRKNSJSA-K
MW402.33 g/mol
LogP-9.38
Rot. Bonds6

About trisodium;tris((2E,4E)-hexa-2,4-dienoate)

trisodium;tris((2E,4E)-hexa-2,4-dienoate) (PubChem CID 175798878) has the molecular formula C18H21Na3O6 and a molecular weight of 402.33 g/mol. Its IUPAC name is trisodium;tris((2E,4E)-hexa-2,4-dienoate).

Molecular Properties

Compound Nametrisodium;tris((2E,4E)-hexa-2,4-dienoate)
PubChem CID175798878
Molecular FormulaC18H21Na3O6
Molecular Weight402.33 g/mol
Exact Mass402.10
IUPAC Nametrisodium;tris((2E,4E)-hexa-2,4-dienoate)
SMILESC/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/3C6H8O2.3Na/c3*1-2-3-4-5-6(7)8;;;/h3*2-5H,1H3,(H,7,8);;;/q;;;3*+1/p-3/b3*3-2+,5-4+;;;
InChIKeyXJMUDCVCYSKFIM-WFHRKNSJSA-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 ≤ 500402.33
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

potassium;disodium;tris(hexa-2,4-dienoate)
CID 160514983
dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)
CID 157350399
copper bis((2E,4E)-hexa-2,4-dienoate)
CID 6436412
cadmium(2+);bis(hexa-2,4-dienoate)
CID 159713747
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
calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid
CID 173392539
calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate)
CID 157318732
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
tetrapotassium;hexa-2,4-dienoate;phosphate
CID 173339817

Frequently Asked Questions

What is the IUPAC name of trisodium;tris((2E,4E)-hexa-2,4-dienoate)?
The IUPAC name of trisodium;tris((2E,4E)-hexa-2,4-dienoate) (CID 175798878) is trisodium;tris((2E,4E)-hexa-2,4-dienoate).
What is the SMILES notation for trisodium;tris((2E,4E)-hexa-2,4-dienoate)?
The canonical SMILES for trisodium;tris((2E,4E)-hexa-2,4-dienoate) 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-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;tris((2E,4E)-hexa-2,4-dienoate)?
The InChIKey is XJMUDCVCYSKFIM-WFHRKNSJSA-K. The full InChI is InChI=1S/3C6H8O2.3Na/c3*1-2-3-4-5-6(7)8;;;/h3*2-5H,1H3,(H,7,8);;;/q;;;3*+1/p-3/b3*3-2+,5-4+;;;.
What are the key properties of trisodium;tris((2E,4E)-hexa-2,4-dienoate)?
trisodium;tris((2E,4E)-hexa-2,4-dienoate) has a molecular weight of 402.33 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 trisodium;tris((2E,4E)-hexa-2,4-dienoate) is sourced from PubChem (CID 175798878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).