barium(2+);bis(hexan-1-olate)

C12H26BaO2 — CID 14475348

IUPACbarium(2+);bis(hexan-1-olate)
SMILESCCCCCC[O-].CCCCCC[O-].[Ba+2]
InChIInChI=1S/2C6H13O.Ba/c2*1-2-3-4-5-6-7;/h2*2-6H2,1H3;/q2*-1;+2
InChIKeyYAZFWWSQTXPWPB-UHFFFAOYSA-N
MW339.67 g/mol
LogP1.47
Rot. Bonds8

About barium(2+);bis(hexan-1-olate)

barium(2+);bis(hexan-1-olate) (PubChem CID 14475348) has the molecular formula C12H26BaO2 and a molecular weight of 339.67 g/mol. Its IUPAC name is barium(2+);bis(hexan-1-olate).

Molecular Properties

Compound Namebarium(2+);bis(hexan-1-olate)
PubChem CID14475348
Molecular FormulaC12H26BaO2
Molecular Weight339.67 g/mol
Exact Mass340.10
IUPAC Namebarium(2+);bis(hexan-1-olate)
SMILESCCCCCC[O-].CCCCCC[O-].[Ba+2]
InChIInChI=1S/2C6H13O.Ba/c2*1-2-3-4-5-6-7;/h2*2-6H2,1H3;/q2*-1;+2
InChIKeyYAZFWWSQTXPWPB-UHFFFAOYSA-N
XLogP1.47
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.67
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,6-Dimethoxyhexane
CID 542359
Magnesium di(hexanolate)
CID 15420429
1-Ethoxy-6-methoxyhexane
CID 54106149
Di-n-hexylperoxid
CID 12216030
Dihexyl sulfite
CID 14747177
Butylperoxy hexane
CID 22714819
Sulfurous acid 2-ethyl hexyl ester
CID 87282770
Magnesium dihexan-1-olate
CID 24940007
Bis(butan-1-olate);hexane-1,6-diolate;titanium(4+)
CID 170844332
Sulfurous acid, hexyl pentyl ester
CID 6420421
Sulfurous acid, butyl hexyl ester
CID 6420813
1,6-Diethoxyhexane
CID 13082814

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(hexan-1-olate)?
The IUPAC name of barium(2+);bis(hexan-1-olate) (CID 14475348) is barium(2+);bis(hexan-1-olate).
What is the SMILES notation for barium(2+);bis(hexan-1-olate)?
The canonical SMILES for barium(2+);bis(hexan-1-olate) is CCCCCC[O-].CCCCCC[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(hexan-1-olate)?
The InChIKey is YAZFWWSQTXPWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13O.Ba/c2*1-2-3-4-5-6-7;/h2*2-6H2,1H3;/q2*-1;+2.
What are the key properties of barium(2+);bis(hexan-1-olate)?
barium(2+);bis(hexan-1-olate) has a molecular weight of 339.67 g/mol, XLogP of 1.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(hexan-1-olate) is sourced from PubChem (CID 14475348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).