calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate

C6H26CaCl2O10 — CID 159139336

IUPACcalcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate
SMILESCC(O)CO.O.O.O.O.O.OCC(O)CO.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C3H8O3.C3H8O2.Ca.2ClH.5H2O/c4-1-3(6)2-5;1-3(5)2-4;;;;;;;;/h3-6H,1-2H2;3-5H,2H2,1H3;;2*1H;5*1H2/q;;+2;;;;;;;/p-2
InChIKeyKHXAOTZLSHNKCK-UHFFFAOYSA-L
MW369.25 g/mol
LogP-12.80
Rot. Bonds3

About calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate

calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate (PubChem CID 159139336) has the molecular formula C6H26CaCl2O10 and a molecular weight of 369.25 g/mol. Its IUPAC name is calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate.

Molecular Properties

Compound Namecalcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate
PubChem CID159139336
Molecular FormulaC6H26CaCl2O10
Molecular Weight369.25 g/mol
Exact Mass368.05
IUPAC Namecalcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate
SMILESCC(O)CO.O.O.O.O.O.OCC(O)CO.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C3H8O3.C3H8O2.Ca.2ClH.5H2O/c4-1-3(6)2-5;1-3(5)2-4;;;;;;;;/h3-6H,1-2H2;3-5H,2H2,1H3;;2*1H;5*1H2/q;;+2;;;;;;;/p-2
InChIKeyKHXAOTZLSHNKCK-UHFFFAOYSA-L
XLogP-12.80
TPSA258.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 5-12.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate?
The IUPAC name of calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate (CID 159139336) is calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate.
What is the SMILES notation for calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate?
The canonical SMILES for calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate is CC(O)CO.O.O.O.O.O.OCC(O)CO.[Ca+2].[Cl-].[Cl-].
What is the InChIKey of calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate?
The InChIKey is KHXAOTZLSHNKCK-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H8O3.C3H8O2.Ca.2ClH.5H2O/c4-1-3(6)2-5;1-3(5)2-4;;;;;;;;/h3-6H,1-2H2;3-5H,2H2,1H3;;2*1H;5*1H2/q;;+2;;;;;;;/p-2.
What are the key properties of calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate?
calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate has a molecular weight of 369.25 g/mol, XLogP of -12.80, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;propane-1,2-diol;propane-1,2,3-triol;dichloride;pentahydrate is sourced from PubChem (CID 159139336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).