calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate)

C12H18CaO8 — CID 19811036

IUPACcalcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate)
SMILESCC1(C)OCC(C(=O)[O-])O1.CC1(C)OCC(C(=O)[O-])O1.[Ca+2]
InChIInChI=1S/2C6H10O4.Ca/c2*1-6(2)9-3-4(10-6)5(7)8;/h2*4H,3H2,1-2H3,(H,7,8);/q;;+2/p-2
InChIKeyXMJCTGSEPRPIEL-UHFFFAOYSA-L
MW330.35 g/mol
LogP-2.61
Rot. Bonds2

About calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate)

calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate) (PubChem CID 19811036) has the molecular formula C12H18CaO8 and a molecular weight of 330.35 g/mol. Its IUPAC name is calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate).

Molecular Properties

Compound Namecalcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate)
PubChem CID19811036
Molecular FormulaC12H18CaO8
Molecular Weight330.35 g/mol
Exact Mass330.06
IUPAC Namecalcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate)
SMILESCC1(C)OCC(C(=O)[O-])O1.CC1(C)OCC(C(=O)[O-])O1.[Ca+2]
InChIInChI=1S/2C6H10O4.Ca/c2*1-6(2)9-3-4(10-6)5(7)8;/h2*4H,3H2,1-2H3,(H,7,8);/q;;+2/p-2
InChIKeyXMJCTGSEPRPIEL-UHFFFAOYSA-L
XLogP-2.61
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate)?
The IUPAC name of calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate) (CID 19811036) is calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate).
What is the SMILES notation for calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate)?
The canonical SMILES for calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate) is CC1(C)OCC(C(=O)[O-])O1.CC1(C)OCC(C(=O)[O-])O1.[Ca+2].
What is the InChIKey of calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate)?
The InChIKey is XMJCTGSEPRPIEL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O4.Ca/c2*1-6(2)9-3-4(10-6)5(7)8;/h2*4H,3H2,1-2H3,(H,7,8);/q;;+2/p-2.
What are the key properties of calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate)?
calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate) has a molecular weight of 330.35 g/mol, XLogP of -2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate) is sourced from PubChem (CID 19811036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).