calcium bis(4-oxohex-5-enoate)

C12H14CaO6 — CID 21150365

IUPACcalcium bis(4-oxohex-5-enoate)
SMILESC=CC(=O)CCC(=O)[O-].C=CC(=O)CCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C6H8O3.Ca/c2*1-2-5(7)3-4-6(8)9;/h2*2H,1,3-4H2,(H,8,9);/q;;+2/p-2
InChIKeyAEJUKFIZDYITKE-UHFFFAOYSA-L
MW294.32 g/mol
LogP-1.84
Rot. Bonds8

About calcium bis(4-oxohex-5-enoate)

calcium bis(4-oxohex-5-enoate) (PubChem CID 21150365) has the molecular formula C12H14CaO6 and a molecular weight of 294.32 g/mol. Its IUPAC name is calcium bis(4-oxohex-5-enoate).

Molecular Properties

Compound Namecalcium bis(4-oxohex-5-enoate)
PubChem CID21150365
Molecular FormulaC12H14CaO6
Molecular Weight294.32 g/mol
Exact Mass294.04
IUPAC Namecalcium bis(4-oxohex-5-enoate)
SMILESC=CC(=O)CCC(=O)[O-].C=CC(=O)CCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C6H8O3.Ca/c2*1-2-5(7)3-4-6(8)9;/h2*2H,1,3-4H2,(H,8,9);/q;;+2/p-2
InChIKeyAEJUKFIZDYITKE-UHFFFAOYSA-L
XLogP-1.84
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 5-1.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium bis(4-oxohex-5-enoate)?
The IUPAC name of calcium bis(4-oxohex-5-enoate) (CID 21150365) is calcium bis(4-oxohex-5-enoate).
What is the SMILES notation for calcium bis(4-oxohex-5-enoate)?
The canonical SMILES for calcium bis(4-oxohex-5-enoate) is C=CC(=O)CCC(=O)[O-].C=CC(=O)CCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(4-oxohex-5-enoate)?
The InChIKey is AEJUKFIZDYITKE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H8O3.Ca/c2*1-2-5(7)3-4-6(8)9;/h2*2H,1,3-4H2,(H,8,9);/q;;+2/p-2.
What are the key properties of calcium bis(4-oxohex-5-enoate)?
calcium bis(4-oxohex-5-enoate) has a molecular weight of 294.32 g/mol, XLogP of -1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-oxohex-5-enoate) is sourced from PubChem (CID 21150365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).