calcium bis(4-fluorononanoate)

C18H32CaF2O4 — CID 101279306

IUPACcalcium bis(4-fluorononanoate)
SMILESCCCCCC(F)CCC(=O)[O-].CCCCCC(F)CCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C9H17FO2.Ca/c2*1-2-3-4-5-8(10)6-7-9(11)12;/h2*8H,2-7H2,1H3,(H,11,12);/q;;+2/p-2
InChIKeyJZYOTGLFWOLSPK-UHFFFAOYSA-L
MW390.52 g/mol
LogP2.49
Rot. Bonds14

About calcium bis(4-fluorononanoate)

calcium bis(4-fluorononanoate) (PubChem CID 101279306) has the molecular formula C18H32CaF2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is calcium bis(4-fluorononanoate).

Molecular Properties

Compound Namecalcium bis(4-fluorononanoate)
PubChem CID101279306
Molecular FormulaC18H32CaF2O4
Molecular Weight390.52 g/mol
Exact Mass390.19
IUPAC Namecalcium bis(4-fluorononanoate)
SMILESCCCCCC(F)CCC(=O)[O-].CCCCCC(F)CCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C9H17FO2.Ca/c2*1-2-3-4-5-8(10)6-7-9(11)12;/h2*8H,2-7H2,1H3,(H,11,12);/q;;+2/p-2
InChIKeyJZYOTGLFWOLSPK-UHFFFAOYSA-L
XLogP2.49
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium bis(4-fluorononanoate)?
The IUPAC name of calcium bis(4-fluorononanoate) (CID 101279306) is calcium bis(4-fluorononanoate).
What is the SMILES notation for calcium bis(4-fluorononanoate)?
The canonical SMILES for calcium bis(4-fluorononanoate) is CCCCCC(F)CCC(=O)[O-].CCCCCC(F)CCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(4-fluorononanoate)?
The InChIKey is JZYOTGLFWOLSPK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H17FO2.Ca/c2*1-2-3-4-5-8(10)6-7-9(11)12;/h2*8H,2-7H2,1H3,(H,11,12);/q;;+2/p-2.
What are the key properties of calcium bis(4-fluorononanoate)?
calcium bis(4-fluorononanoate) has a molecular weight of 390.52 g/mol, XLogP of 2.49, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-fluorononanoate) is sourced from PubChem (CID 101279306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).