dicalcium;methane;tetrachloride;dodecahydrate

C2H32Ca2Cl4O12 — CID 159538820

IUPACdicalcium;methane;tetrachloride;dodecahydrate
SMILESC.C.O.O.O.O.O.O.O.O.O.O.O.O.[Ca+2].[Ca+2].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2CH4.2Ca.4ClH.12H2O/h2*1H4;;;4*1H;12*1H2/q;;2*+2;;;;;;;;;;;;;;;;/p-4
InChIKeyKMKZWZNDVKGCJI-UHFFFAOYSA-J
MW470.23 g/mol
LogP-21.37
Rot. Bonds

About dicalcium;methane;tetrachloride;dodecahydrate

dicalcium;methane;tetrachloride;dodecahydrate (PubChem CID 159538820) has the molecular formula C2H32Ca2Cl4O12 and a molecular weight of 470.23 g/mol. Its IUPAC name is dicalcium;methane;tetrachloride;dodecahydrate.

Molecular Properties

Compound Namedicalcium;methane;tetrachloride;dodecahydrate
PubChem CID159538820
Molecular FormulaC2H32Ca2Cl4O12
Molecular Weight470.23 g/mol
Exact Mass467.99
IUPAC Namedicalcium;methane;tetrachloride;dodecahydrate
SMILESC.C.O.O.O.O.O.O.O.O.O.O.O.O.[Ca+2].[Ca+2].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2CH4.2Ca.4ClH.12H2O/h2*1H4;;;4*1H;12*1H2/q;;2*+2;;;;;;;;;;;;;;;;/p-4
InChIKeyKMKZWZNDVKGCJI-UHFFFAOYSA-J
XLogP-21.37
TPSA378.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 5-21.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of dicalcium;methane;tetrachloride;dodecahydrate?
The IUPAC name of dicalcium;methane;tetrachloride;dodecahydrate (CID 159538820) is dicalcium;methane;tetrachloride;dodecahydrate.
What is the SMILES notation for dicalcium;methane;tetrachloride;dodecahydrate?
The canonical SMILES for dicalcium;methane;tetrachloride;dodecahydrate is C.C.O.O.O.O.O.O.O.O.O.O.O.O.[Ca+2].[Ca+2].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of dicalcium;methane;tetrachloride;dodecahydrate?
The InChIKey is KMKZWZNDVKGCJI-UHFFFAOYSA-J. The full InChI is InChI=1S/2CH4.2Ca.4ClH.12H2O/h2*1H4;;;4*1H;12*1H2/q;;2*+2;;;;;;;;;;;;;;;;/p-4.
What are the key properties of dicalcium;methane;tetrachloride;dodecahydrate?
dicalcium;methane;tetrachloride;dodecahydrate has a molecular weight of 470.23 g/mol, XLogP of -21.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;methane;tetrachloride;dodecahydrate is sourced from PubChem (CID 159538820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).