calcium;cyclohexane;carbonate

C7H12CaO3 — CID 163512778

IUPACcalcium;cyclohexane;carbonate
SMILESC1CCCCC1.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C6H12.CH2O3.Ca/c1-2-4-6-5-3-1;2-1(3)4;/h1-6H2;(H2,2,3,4);/q;;+2/p-2
InChIKeyDEBZQLNMSWJVOM-UHFFFAOYSA-L
MW184.25 g/mol
LogP-0.49
Rot. Bonds

About calcium;cyclohexane;carbonate

calcium;cyclohexane;carbonate (PubChem CID 163512778) has the molecular formula C7H12CaO3 and a molecular weight of 184.25 g/mol. Its IUPAC name is calcium;cyclohexane;carbonate.

Molecular Properties

Compound Namecalcium;cyclohexane;carbonate
PubChem CID163512778
Molecular FormulaC7H12CaO3
Molecular Weight184.25 g/mol
Exact Mass184.04
IUPAC Namecalcium;cyclohexane;carbonate
SMILESC1CCCCC1.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C6H12.CH2O3.Ca/c1-2-4-6-5-3-1;2-1(3)4;/h1-6H2;(H2,2,3,4);/q;;+2/p-2
InChIKeyDEBZQLNMSWJVOM-UHFFFAOYSA-L
XLogP-0.49
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.25
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of calcium;cyclohexane;carbonate?
The IUPAC name of calcium;cyclohexane;carbonate (CID 163512778) is calcium;cyclohexane;carbonate.
What is the SMILES notation for calcium;cyclohexane;carbonate?
The canonical SMILES for calcium;cyclohexane;carbonate is C1CCCCC1.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;cyclohexane;carbonate?
The InChIKey is DEBZQLNMSWJVOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H12.CH2O3.Ca/c1-2-4-6-5-3-1;2-1(3)4;/h1-6H2;(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;cyclohexane;carbonate?
calcium;cyclohexane;carbonate has a molecular weight of 184.25 g/mol, XLogP of -0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;cyclohexane;carbonate is sourced from PubChem (CID 163512778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).