calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride

C12H18CaO4 — CID 173392537

IUPACcalcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
SMILESC/C=C/C=C/C(=O)O.C/C=C/C=C/C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/2C6H8O2.Ca.2H/c2*1-2-3-4-5-6(7)8;;;/h2*2-5H,1H3,(H,7,8);;;/q;;+2;2*-1/b2*3-2+,5-4+;;;
InChIKeyGAXNDDTUPZGQSY-CDTWYMMVSA-N
MW266.35 g/mol
LogP2.25
Rot. Bonds4

About calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride

calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride (PubChem CID 173392537) has the molecular formula C12H18CaO4 and a molecular weight of 266.35 g/mol. Its IUPAC name is calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride.

Molecular Properties

Compound Namecalcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
PubChem CID173392537
Molecular FormulaC12H18CaO4
Molecular Weight266.35 g/mol
Exact Mass266.08
IUPAC Namecalcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
SMILESC/C=C/C=C/C(=O)O.C/C=C/C=C/C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/2C6H8O2.Ca.2H/c2*1-2-3-4-5-6(7)8;;;/h2*2-5H,1H3,(H,7,8);;;/q;;+2;2*-1/b2*3-2+,5-4+;;;
InChIKeyGAXNDDTUPZGQSY-CDTWYMMVSA-N
XLogP2.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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;hexa-2,4-dienoic acid;hydride
CID 172999135
strontium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173012904
dipotassium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173074138
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
hexa-2,4-dienoic acid;sulfane
CID 173071228
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
benzene;hexa-2,4-dienoic acid
CID 173310837
hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
(2E,4E)-hexa-2,4-dienoic acid;urea
CID 175321331

Frequently Asked Questions

What is the IUPAC name of calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride?
The IUPAC name of calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride (CID 173392537) is calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride.
What is the SMILES notation for calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride?
The canonical SMILES for calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride is C/C=C/C=C/C(=O)O.C/C=C/C=C/C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride?
The InChIKey is GAXNDDTUPZGQSY-CDTWYMMVSA-N. The full InChI is InChI=1S/2C6H8O2.Ca.2H/c2*1-2-3-4-5-6(7)8;;;/h2*2-5H,1H3,(H,7,8);;;/q;;+2;2*-1/b2*3-2+,5-4+;;;.
What are the key properties of calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride?
calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride has a molecular weight of 266.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride is sourced from PubChem (CID 173392537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).