calcium bis(4-methylidene-5-oxohexanoate)

C14H18CaO6 — CID 21150364

IUPACcalcium bis(4-methylidene-5-oxohexanoate)
SMILESC=C(CCC(=O)[O-])C(C)=O.C=C(CCC(=O)[O-])C(C)=O.[Ca+2]
InChIInChI=1S/2C7H10O3.Ca/c2*1-5(6(2)8)3-4-7(9)10;/h2*1,3-4H2,2H3,(H,9,10);/q;;+2/p-2
InChIKeyAUOUSJUEYZEVFY-UHFFFAOYSA-L
MW322.37 g/mol
LogP-1.06
Rot. Bonds8

About calcium bis(4-methylidene-5-oxohexanoate)

calcium bis(4-methylidene-5-oxohexanoate) (PubChem CID 21150364) has the molecular formula C14H18CaO6 and a molecular weight of 322.37 g/mol. Its IUPAC name is calcium bis(4-methylidene-5-oxohexanoate).

Molecular Properties

Compound Namecalcium bis(4-methylidene-5-oxohexanoate)
PubChem CID21150364
Molecular FormulaC14H18CaO6
Molecular Weight322.37 g/mol
Exact Mass322.07
IUPAC Namecalcium bis(4-methylidene-5-oxohexanoate)
SMILESC=C(CCC(=O)[O-])C(C)=O.C=C(CCC(=O)[O-])C(C)=O.[Ca+2]
InChIInChI=1S/2C7H10O3.Ca/c2*1-5(6(2)8)3-4-7(9)10;/h2*1,3-4H2,2H3,(H,9,10);/q;;+2/p-2
InChIKeyAUOUSJUEYZEVFY-UHFFFAOYSA-L
XLogP-1.06
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze calcium bis(4-methylidene-5-oxohexanoate) 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(4-methylidene-5-oxohexanoate)?
The IUPAC name of calcium bis(4-methylidene-5-oxohexanoate) (CID 21150364) is calcium bis(4-methylidene-5-oxohexanoate).
What is the SMILES notation for calcium bis(4-methylidene-5-oxohexanoate)?
The canonical SMILES for calcium bis(4-methylidene-5-oxohexanoate) is C=C(CCC(=O)[O-])C(C)=O.C=C(CCC(=O)[O-])C(C)=O.[Ca+2].
What is the InChIKey of calcium bis(4-methylidene-5-oxohexanoate)?
The InChIKey is AUOUSJUEYZEVFY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H10O3.Ca/c2*1-5(6(2)8)3-4-7(9)10;/h2*1,3-4H2,2H3,(H,9,10);/q;;+2/p-2.
What are the key properties of calcium bis(4-methylidene-5-oxohexanoate)?
calcium bis(4-methylidene-5-oxohexanoate) has a molecular weight of 322.37 g/mol, XLogP of -1.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-methylidene-5-oxohexanoate) is sourced from PubChem (CID 21150364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).