calcium;ethyl formate;dichloride

C3H6CaCl2O2 — CID 174827324

IUPACcalcium;ethyl formate;dichloride
SMILESCCOC=O.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C3H6O2.Ca.2ClH/c1-2-5-3-4;;;/h3H,2H2,1H3;;2*1H/q;+2;;/p-2
InChIKeyFAYSZIOFPHYPRL-UHFFFAOYSA-L
MW185.06 g/mol
LogP-6.19
Rot. Bonds2

About calcium;ethyl formate;dichloride

calcium;ethyl formate;dichloride (PubChem CID 174827324) has the molecular formula C3H6CaCl2O2 and a molecular weight of 185.06 g/mol. Its IUPAC name is calcium;ethyl formate;dichloride.

Molecular Properties

Compound Namecalcium;ethyl formate;dichloride
PubChem CID174827324
Molecular FormulaC3H6CaCl2O2
Molecular Weight185.06 g/mol
Exact Mass183.94
IUPAC Namecalcium;ethyl formate;dichloride
SMILESCCOC=O.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C3H6O2.Ca.2ClH/c1-2-5-3-4;;;/h3H,2H2,1H3;;2*1H/q;+2;;/p-2
InChIKeyFAYSZIOFPHYPRL-UHFFFAOYSA-L
XLogP-6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.06
LogP ≤ 5-6.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;ethyl formate;dichloride?
The IUPAC name of calcium;ethyl formate;dichloride (CID 174827324) is calcium;ethyl formate;dichloride.
What is the SMILES notation for calcium;ethyl formate;dichloride?
The canonical SMILES for calcium;ethyl formate;dichloride is CCOC=O.[Ca+2].[Cl-].[Cl-].
What is the InChIKey of calcium;ethyl formate;dichloride?
The InChIKey is FAYSZIOFPHYPRL-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O2.Ca.2ClH/c1-2-5-3-4;;;/h3H,2H2,1H3;;2*1H/q;+2;;/p-2.
What are the key properties of calcium;ethyl formate;dichloride?
calcium;ethyl formate;dichloride has a molecular weight of 185.06 g/mol, XLogP of -6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;ethyl formate;dichloride is sourced from PubChem (CID 174827324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).