calcium bis(2-phenylprop-2-enoate)

C18H14CaO4 — CID 67848212

IUPACcalcium bis(2-phenylprop-2-enoate)
SMILESC=C(C(=O)[O-])c1ccccc1.C=C(C(=O)[O-])c1ccccc1.[Ca+2]
InChIInChI=1S/2C9H8O2.Ca/c2*1-7(9(10)11)8-5-3-2-4-6-8;/h2*2-6H,1H2,(H,10,11);/q;;+2/p-2
InChIKeyFJNQTJOONBIXSB-UHFFFAOYSA-L
MW334.38 g/mol
LogP0.52
Rot. Bonds4

About calcium bis(2-phenylprop-2-enoate)

calcium bis(2-phenylprop-2-enoate) (PubChem CID 67848212) has the molecular formula C18H14CaO4 and a molecular weight of 334.38 g/mol. Its IUPAC name is calcium bis(2-phenylprop-2-enoate).

Molecular Properties

Compound Namecalcium bis(2-phenylprop-2-enoate)
PubChem CID67848212
Molecular FormulaC18H14CaO4
Molecular Weight334.38 g/mol
Exact Mass334.05
IUPAC Namecalcium bis(2-phenylprop-2-enoate)
SMILESC=C(C(=O)[O-])c1ccccc1.C=C(C(=O)[O-])c1ccccc1.[Ca+2]
InChIInChI=1S/2C9H8O2.Ca/c2*1-7(9(10)11)8-5-3-2-4-6-8;/h2*2-6H,1H2,(H,10,11);/q;;+2/p-2
InChIKeyFJNQTJOONBIXSB-UHFFFAOYSA-L
XLogP0.52
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(2-phenylprop-2-enoate)?
The IUPAC name of calcium bis(2-phenylprop-2-enoate) (CID 67848212) is calcium bis(2-phenylprop-2-enoate).
What is the SMILES notation for calcium bis(2-phenylprop-2-enoate)?
The canonical SMILES for calcium bis(2-phenylprop-2-enoate) is C=C(C(=O)[O-])c1ccccc1.C=C(C(=O)[O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium bis(2-phenylprop-2-enoate)?
The InChIKey is FJNQTJOONBIXSB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H8O2.Ca/c2*1-7(9(10)11)8-5-3-2-4-6-8;/h2*2-6H,1H2,(H,10,11);/q;;+2/p-2.
What are the key properties of calcium bis(2-phenylprop-2-enoate)?
calcium bis(2-phenylprop-2-enoate) has a molecular weight of 334.38 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-phenylprop-2-enoate) is sourced from PubChem (CID 67848212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).