calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate)

C20H26CaO4 — CID 72721349

IUPACcalcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate)
SMILESCC12C=CC(C(=O)[O-])(CC1)CC2.CC12C=CC(C(=O)[O-])(CC1)CC2.[Ca+2]
InChIInChI=1S/2C10H14O2.Ca/c2*1-9-2-5-10(6-3-9,7-4-9)8(11)12;/h2*2,5H,3-4,6-7H2,1H3,(H,11,12);/q;;+2/p-2
InChIKeyUEEMSBMFQRZJLR-UHFFFAOYSA-L
MW370.50 g/mol
LogP1.36
Rot. Bonds2

About calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate)

calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate) (PubChem CID 72721349) has the molecular formula C20H26CaO4 and a molecular weight of 370.50 g/mol. Its IUPAC name is calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate).

Molecular Properties

Compound Namecalcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate)
PubChem CID72721349
Molecular FormulaC20H26CaO4
Molecular Weight370.50 g/mol
Exact Mass370.15
IUPAC Namecalcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate)
SMILESCC12C=CC(C(=O)[O-])(CC1)CC2.CC12C=CC(C(=O)[O-])(CC1)CC2.[Ca+2]
InChIInChI=1S/2C10H14O2.Ca/c2*1-9-2-5-10(6-3-9,7-4-9)8(11)12;/h2*2,5H,3-4,6-7H2,1H3,(H,11,12);/q;;+2/p-2
InChIKeyUEEMSBMFQRZJLR-UHFFFAOYSA-L
XLogP1.36
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate)?
The IUPAC name of calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate) (CID 72721349) is calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate).
What is the SMILES notation for calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate)?
The canonical SMILES for calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate) is CC12C=CC(C(=O)[O-])(CC1)CC2.CC12C=CC(C(=O)[O-])(CC1)CC2.[Ca+2].
What is the InChIKey of calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate)?
The InChIKey is UEEMSBMFQRZJLR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14O2.Ca/c2*1-9-2-5-10(6-3-9,7-4-9)8(11)12;/h2*2,5H,3-4,6-7H2,1H3,(H,11,12);/q;;+2/p-2.
What are the key properties of calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate)?
calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate) has a molecular weight of 370.50 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-methylbicyclo[2.2.2]oct-2-ene-1-carboxylate) is sourced from PubChem (CID 72721349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).