calcium;hexa-2,4-dienoic acid;hydride

C6H10CaO2 — CID 172999135

IUPACcalcium;hexa-2,4-dienoic acid;hydride
SMILESCC=CC=CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H8O2.Ca.2H/c1-2-3-4-5-6(7)8;;;/h2-5H,1H3,(H,7,8);;;/q;+2;2*-1
InChIKeyDZGVASDNVOYIHC-UHFFFAOYSA-N
MW154.22 g/mol
LogP1.05
Rot. Bonds2

About calcium;hexa-2,4-dienoic acid;hydride

calcium;hexa-2,4-dienoic acid;hydride (PubChem CID 172999135) has the molecular formula C6H10CaO2 and a molecular weight of 154.22 g/mol. Its IUPAC name is calcium;hexa-2,4-dienoic acid;hydride.

Molecular Properties

Compound Namecalcium;hexa-2,4-dienoic acid;hydride
PubChem CID172999135
Molecular FormulaC6H10CaO2
Molecular Weight154.22 g/mol
Exact Mass154.03
IUPAC Namecalcium;hexa-2,4-dienoic acid;hydride
SMILESCC=CC=CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H8O2.Ca.2H/c1-2-3-4-5-6(7)8;;;/h2-5H,1H3,(H,7,8);;;/q;+2;2*-1
InChIKeyDZGVASDNVOYIHC-UHFFFAOYSA-N
XLogP1.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
CID 173392537
dipotassium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173074138
strontium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173012904
(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;hexa-2,4-dienoic acid;hydride?
The IUPAC name of calcium;hexa-2,4-dienoic acid;hydride (CID 172999135) is calcium;hexa-2,4-dienoic acid;hydride.
What is the SMILES notation for calcium;hexa-2,4-dienoic acid;hydride?
The canonical SMILES for calcium;hexa-2,4-dienoic acid;hydride is CC=CC=CC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hexa-2,4-dienoic acid;hydride?
The InChIKey is DZGVASDNVOYIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.Ca.2H/c1-2-3-4-5-6(7)8;;;/h2-5H,1H3,(H,7,8);;;/q;+2;2*-1.
What are the key properties of calcium;hexa-2,4-dienoic acid;hydride?
calcium;hexa-2,4-dienoic acid;hydride has a molecular weight of 154.22 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hexa-2,4-dienoic acid;hydride is sourced from PubChem (CID 172999135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).