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

C18H22CaO6 — CID 173392539

IUPACcalcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid
SMILESCC=CC=CC(=O)O.CC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].[Ca+2]
InChIInChI=1S/3C6H8O2.Ca/c3*1-2-3-4-5-6(7)8;/h3*2-5H,1H3,(H,7,8);/q;;;+2/p-2
InChIKeyGHXLXXRJYRHBLY-UHFFFAOYSA-L
MW374.45 g/mol
LogP0.56
Rot. Bonds6

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

calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid (PubChem CID 173392539) has the molecular formula C18H22CaO6 and a molecular weight of 374.45 g/mol. Its IUPAC name is calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid.

Molecular Properties

Compound Namecalcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid
PubChem CID173392539
Molecular FormulaC18H22CaO6
Molecular Weight374.45 g/mol
Exact Mass374.10
IUPAC Namecalcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid
SMILESCC=CC=CC(=O)O.CC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].[Ca+2]
InChIInChI=1S/3C6H8O2.Ca/c3*1-2-3-4-5-6(7)8;/h3*2-5H,1H3,(H,7,8);/q;;;+2/p-2
InChIKeyGHXLXXRJYRHBLY-UHFFFAOYSA-L
XLogP0.56
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.56
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'}

Analyze calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid?
The IUPAC name of calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid (CID 173392539) is calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid.
What is the SMILES notation for calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid?
The canonical SMILES for calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid is CC=CC=CC(=O)O.CC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid?
The InChIKey is GHXLXXRJYRHBLY-UHFFFAOYSA-L. The full InChI is InChI=1S/3C6H8O2.Ca/c3*1-2-3-4-5-6(7)8;/h3*2-5H,1H3,(H,7,8);/q;;;+2/p-2.
What are the key properties of calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid?
calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid has a molecular weight of 374.45 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(hexa-2,4-dienoate);hexa-2,4-dienoic acid is sourced from PubChem (CID 173392539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).