barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C14H18BaO4 — CID 101328275

IUPACbarium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCC(C)C12C=CC(C)(CC1)C(C(=O)[O-])C2C(=O)[O-].[Ba+2]
InChIInChI=1S/C14H20O4.Ba/c1-8(2)14-6-4-13(3,5-7-14)9(11(15)16)10(14)12(17)18;/h4,6,8-10H,5,7H2,1-3H3,(H,15,16)(H,17,18);/q;+2/p-2
InChIKeyBVPUOLYKZRAWOP-UHFFFAOYSA-L
MW387.62 g/mol
LogP-0.65
Rot. Bonds3

About barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 101328275) has the molecular formula C14H18BaO4 and a molecular weight of 387.62 g/mol. Its IUPAC name is barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebarium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID101328275
Molecular FormulaC14H18BaO4
Molecular Weight387.62 g/mol
Exact Mass388.03
IUPAC Namebarium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCC(C)C12C=CC(C)(CC1)C(C(=O)[O-])C2C(=O)[O-].[Ba+2]
InChIInChI=1S/C14H20O4.Ba/c1-8(2)14-6-4-13(3,5-7-14)9(11(15)16)10(14)12(17)18;/h4,6,8-10H,5,7H2,1-3H3,(H,15,16)(H,17,18);/q;+2/p-2
InChIKeyBVPUOLYKZRAWOP-UHFFFAOYSA-L
XLogP-0.65
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.62
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 14244006
(1R,2R,6R,7R)-4-hydroxy-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124911215
(1R,2S,6S,7S)-4-hydroxy-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98125465
1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 15180746
1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 23594284
(1R,2S,6R,7S)-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 101328296
(1S)-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209878
(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate
CID 170939204
(1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11905420
1-[(1R,11R)-1-methyl-11-propan-2-yl-9-azatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraen-9-yl]ethanone
CID 14710394
1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4111172
(1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 7456365

Frequently Asked Questions

What is the IUPAC name of barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 101328275) is barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is CC(C)C12C=CC(C)(CC1)C(C(=O)[O-])C2C(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is BVPUOLYKZRAWOP-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H20O4.Ba/c1-8(2)14-6-4-13(3,5-7-14)9(11(15)16)10(14)12(17)18;/h4,6,8-10H,5,7H2,1-3H3,(H,15,16)(H,17,18);/q;+2/p-2.
What are the key properties of barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 387.62 g/mol, XLogP of -0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 101328275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).