calcium bis((2E,4E)-hexa-2,4-dienoate)

C12H14CaO4 — CID 6433506

IUPACcalcium bis((2E,4E)-hexa-2,4-dienoate)
SMILESC/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[Ca+2]
InChIInChI=1S/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);/q;;+2/p-2/b2*3-2+,5-4+;
InChIKeyMCFVRESNTICQSJ-RJNTXXOISA-L
MW262.32 g/mol
LogP-0.64
Rot. Bonds4

About calcium bis((2E,4E)-hexa-2,4-dienoate)

calcium bis((2E,4E)-hexa-2,4-dienoate) (PubChem CID 6433506) has the molecular formula C12H14CaO4 and a molecular weight of 262.32 g/mol. Its IUPAC name is calcium bis((2E,4E)-hexa-2,4-dienoate).

Molecular Properties

Compound Namecalcium bis((2E,4E)-hexa-2,4-dienoate)
PubChem CID6433506
Molecular FormulaC12H14CaO4
Molecular Weight262.32 g/mol
Exact Mass262.05
IUPAC Namecalcium bis((2E,4E)-hexa-2,4-dienoate)
SMILESC/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[Ca+2]
InChIInChI=1S/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);/q;;+2/p-2/b2*3-2+,5-4+;
InChIKeyMCFVRESNTICQSJ-RJNTXXOISA-L
XLogP-0.64
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
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 Sorbate
CID 23676745
Sodium Sorbate
CID 23665582
Octa-2,4,6-trienoic acid
CID 5368831
Potassium 2,4-hexadienoate
CID 23673839
Dimethyl muconate, (E,E)-
CID 5370244
Corticrocin
CID 12304001
Potassium octatrienoate
CID 44241635
cis,cis-Muconate
CID 7310978
(2Z,4E,6Z,8E,10E,12Z)-tetradeca-2,4,6,8,10,12-hexaenedioic acid
CID 131751555
(E,E)-sorbate
CID 1549237
DodekapentaensA currencyure
CID 20158475
2,4-Hexadienoic acid, copper(2+) salt, (E,E)-
CID 6436412

Frequently Asked Questions

What is the IUPAC name of calcium bis((2E,4E)-hexa-2,4-dienoate)?
The IUPAC name of calcium bis((2E,4E)-hexa-2,4-dienoate) (CID 6433506) is calcium bis((2E,4E)-hexa-2,4-dienoate).
What is the SMILES notation for calcium bis((2E,4E)-hexa-2,4-dienoate)?
The canonical SMILES for calcium bis((2E,4E)-hexa-2,4-dienoate) is C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis((2E,4E)-hexa-2,4-dienoate)?
The InChIKey is MCFVRESNTICQSJ-RJNTXXOISA-L. The full InChI is InChI=1S/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);/q;;+2/p-2/b2*3-2+,5-4+;.
What are the key properties of calcium bis((2E,4E)-hexa-2,4-dienoate)?
calcium bis((2E,4E)-hexa-2,4-dienoate) has a molecular weight of 262.32 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((2E,4E)-hexa-2,4-dienoate) is sourced from PubChem (CID 6433506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).