barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)

C20H30BaO4 — CID 175905407

IUPACbarium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)
SMILESCC(C)=CCC/C(C)=C\C(=O)[O-].CC(C)=CCC/C(C)=C\C(=O)[O-].[Ba+2]
InChIInChI=1S/2C10H16O2.Ba/c2*1-8(2)5-4-6-9(3)7-10(11)12;/h2*5,7H,4,6H2,1-3H3,(H,11,12);/q;;+2/p-2/b2*9-7-;
InChIKeyDSBIFYMTPTYTPO-LHSHWCRNSA-L
MW471.78 g/mol
LogP2.48
Rot. Bonds8

About barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)

barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate) (PubChem CID 175905407) has the molecular formula C20H30BaO4 and a molecular weight of 471.78 g/mol. Its IUPAC name is barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate).

Molecular Properties

Compound Namebarium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)
PubChem CID175905407
Molecular FormulaC20H30BaO4
Molecular Weight471.78 g/mol
Exact Mass472.12
IUPAC Namebarium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)
SMILESCC(C)=CCC/C(C)=C\C(=O)[O-].CC(C)=CCC/C(C)=C\C(=O)[O-].[Ba+2]
InChIInChI=1S/2C10H16O2.Ba/c2*1-8(2)5-4-6-9(3)7-10(11)12;/h2*5,7H,4,6H2,1-3H3,(H,11,12);/q;;+2/p-2/b2*9-7-;
InChIKeyDSBIFYMTPTYTPO-LHSHWCRNSA-L
XLogP2.48
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.78
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tetrakis((2E)-3,7-dimethylocta-2,6-dienoate);molybdenum(4+)
CID 175882289
(2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium
CID 155703657
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
CID 57199796
nitroso 3,7-dimethylocta-2,6-dienoate
CID 91296458
N-hydroxy-N,3,7-trimethylocta-2,6-dienamide
CID 54538014
3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium
CID 91262041
methyl (2E)-3,7-dimethylocta-2,6-dieneperoxoate
CID 155204253
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
7,11-dimethyldodeca-3,6,10-trien-5-one
CID 54142162
(2Z)-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide
CID 59793401
4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid
CID 160780461

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)?
The IUPAC name of barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate) (CID 175905407) is barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate).
What is the SMILES notation for barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)?
The canonical SMILES for barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate) is CC(C)=CCC/C(C)=C\C(=O)[O-].CC(C)=CCC/C(C)=C\C(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)?
The InChIKey is DSBIFYMTPTYTPO-LHSHWCRNSA-L. The full InChI is InChI=1S/2C10H16O2.Ba/c2*1-8(2)5-4-6-9(3)7-10(11)12;/h2*5,7H,4,6H2,1-3H3,(H,11,12);/q;;+2/p-2/b2*9-7-;.
What are the key properties of barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)?
barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate) has a molecular weight of 471.78 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate) is sourced from PubChem (CID 175905407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).