dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)

C24H28Ca2O8 — CID 157350399

IUPACdicalcium;tetrakis((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-].C/C=C/C=C/C(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/4C6H8O2.2Ca/c4*1-2-3-4-5-6(7)8;;/h4*2-5H,1H3,(H,7,8);;/q;;;;2*+2/p-4/b4*3-2+,5-4+;;
InChIKeySOZNIARTLPDMIE-UUBZGZFGSA-J
MW524.64 g/mol
LogP-1.29
Rot. Bonds8

About dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)

dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate) (PubChem CID 157350399) has the molecular formula C24H28Ca2O8 and a molecular weight of 524.64 g/mol. Its IUPAC name is dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate).

Molecular Properties

Compound Namedicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)
PubChem CID157350399
Molecular FormulaC24H28Ca2O8
Molecular Weight524.64 g/mol
Exact Mass524.10
IUPAC Namedicalcium;tetrakis((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-].C/C=C/C=C/C(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/4C6H8O2.2Ca/c4*1-2-3-4-5-6(7)8;;/h4*2-5H,1H3,(H,7,8);;/q;;;;2*+2/p-4/b4*3-2+,5-4+;;
InChIKeySOZNIARTLPDMIE-UUBZGZFGSA-J
XLogP-1.29
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

cadmium(2+);bis(hexa-2,4-dienoate)
CID 159713747
trisodium;tris((2E,4E)-hexa-2,4-dienoate)
CID 175798878
copper bis((2E,4E)-hexa-2,4-dienoate)
CID 6436412
potassium;disodium;tris(hexa-2,4-dienoate)
CID 160514983
calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid
CID 173392539
calcium;ethanol;bis((2E,4E)-hexa-2,4-dienoate)
CID 157318732
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;ethane-1,2-diol;(2E,4E)-hexa-2,4-dienoate
CID 87530861
potassium;sodium;hexa-2,4-dienoate;hydrogen sulfite
CID 173048843
potassium;hexa-2,4-dienoate;propanoic acid
CID 161130297

Frequently Asked Questions

What is the IUPAC name of dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)?
The IUPAC name of dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate) (CID 157350399) is dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate).
What is the SMILES notation for dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)?
The canonical SMILES for dicalcium;tetrakis((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-].C/C=C/C=C/C(=O)[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)?
The InChIKey is SOZNIARTLPDMIE-UUBZGZFGSA-J. The full InChI is InChI=1S/4C6H8O2.2Ca/c4*1-2-3-4-5-6(7)8;;/h4*2-5H,1H3,(H,7,8);;/q;;;;2*+2/p-4/b4*3-2+,5-4+;;.
What are the key properties of dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate)?
dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate) has a molecular weight of 524.64 g/mol, XLogP of -1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;tetrakis((2E,4E)-hexa-2,4-dienoate) is sourced from PubChem (CID 157350399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).