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

C14H20CaO5 — CID 157318732

IUPACcalcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate)
SMILESC/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].CCO.[Ca+2]
InChIInChI=1S/2C6H8O2.C2H6O.Ca/c2*1-2-3-4-5-6(7)8;1-2-3;/h2*2-5H,1H3,(H,7,8);3H,2H2,1H3;/q;;;+2/p-2/b2*3-2+,5-4+;;
InChIKeyHBVHFOVKJUYZBZ-RVOGATNRSA-L
MW308.39 g/mol
LogP-0.64
Rot. Bonds4

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

calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate) (PubChem CID 157318732) has the molecular formula C14H20CaO5 and a molecular weight of 308.39 g/mol. Its IUPAC name is calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate).

Molecular Properties

Compound Namecalcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate)
PubChem CID157318732
Molecular FormulaC14H20CaO5
Molecular Weight308.39 g/mol
Exact Mass308.09
IUPAC Namecalcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate)
SMILESC/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].CCO.[Ca+2]
InChIInChI=1S/2C6H8O2.C2H6O.Ca/c2*1-2-3-4-5-6(7)8;1-2-3;/h2*2-5H,1H3,(H,7,8);3H,2H2,1H3;/q;;;+2/p-2/b2*3-2+,5-4+;;
InChIKeyHBVHFOVKJUYZBZ-RVOGATNRSA-L
XLogP-0.64
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 5-0.64
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

dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)
CID 157350399
potassium;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate
CID 87530861
cadmium(2+);bis(hexa-2,4-dienoate)
CID 159713747
copper bis((2E,4E)-hexa-2,4-dienoate)
CID 6436412
trisodium;tris((2E,4E)-hexa-2,4-dienoate)
CID 175798878
potassium;disodium;tris(hexa-2,4-dienoate)
CID 160514983
potassium;hexa-2,4-dienoate;propanoic acid
CID 161130297
calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid
CID 173392539
potassium;benzene;(2E,4E)-hexa-2,4-dienoate
CID 174738022
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

Frequently Asked Questions

What is the IUPAC name of calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate)?
The IUPAC name of calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate) (CID 157318732) is calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate).
What is the SMILES notation for calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate)?
The canonical SMILES for calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate) is C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].CCO.[Ca+2].
What is the InChIKey of calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate)?
The InChIKey is HBVHFOVKJUYZBZ-RVOGATNRSA-L. The full InChI is InChI=1S/2C6H8O2.C2H6O.Ca/c2*1-2-3-4-5-6(7)8;1-2-3;/h2*2-5H,1H3,(H,7,8);3H,2H2,1H3;/q;;;+2/p-2/b2*3-2+,5-4+;;.
What are the key properties of calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate)?
calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate) has a molecular weight of 308.39 g/mol, XLogP of -0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate) is sourced from PubChem (CID 157318732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).