tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride

C11H26Ba4O7 — CID 174616136

IUPACtetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride
SMILESCCCCOC(=O)OC(=O)OC(=O)OCCCC.[Ba+2].[Ba+2].[Ba+2].[Ba+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/C11H18O7.4Ba.8H/c1-3-5-7-15-9(12)17-11(14)18-10(13)16-8-6-4-2;;;;;;;;;;;;/h3-8H2,1-2H3;;;;;;;;;;;;/q;4*+2;8*-1
InChIKeyURHOTEYEFVZABG-UHFFFAOYSA-N
MW819.63 g/mol
LogP2.39
Rot. Bonds6

About tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride

tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride (PubChem CID 174616136) has the molecular formula C11H26Ba4O7 and a molecular weight of 819.63 g/mol. Its IUPAC name is tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride.

Molecular Properties

Compound Nametetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride
PubChem CID174616136
Molecular FormulaC11H26Ba4O7
Molecular Weight819.63 g/mol
Exact Mass821.79
IUPAC Nametetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride
SMILESCCCCOC(=O)OC(=O)OC(=O)OCCCC.[Ba+2].[Ba+2].[Ba+2].[Ba+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/C11H18O7.4Ba.8H/c1-3-5-7-15-9(12)17-11(14)18-10(13)16-8-6-4-2;;;;;;;;;;;;/h3-8H2,1-2H3;;;;;;;;;;;;/q;4*+2;8*-1
InChIKeyURHOTEYEFVZABG-UHFFFAOYSA-N
XLogP2.39
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500819.63
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(butoxycarbonyl) carbonate
CID 87650057
hexoxycarbonyl hexyl carbonate
CID 18974231
magnesium;dibutyl carbonate;hydride
CID 174500135
carboxy hexoxycarbonyl carbonate
CID 174914086
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
carboxy pentyl carbonate
CID 53484270
3-butoxypropyl butyl carbonate
CID 87247588
carboxy tetradecyl carbonate
CID 140966805
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
heptyl octyl carbonate
CID 21498015

Frequently Asked Questions

What is the IUPAC name of tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride?
The IUPAC name of tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride (CID 174616136) is tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride.
What is the SMILES notation for tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride?
The canonical SMILES for tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride is CCCCOC(=O)OC(=O)OC(=O)OCCCC.[Ba+2].[Ba+2].[Ba+2].[Ba+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].
What is the InChIKey of tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride?
The InChIKey is URHOTEYEFVZABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7.4Ba.8H/c1-3-5-7-15-9(12)17-11(14)18-10(13)16-8-6-4-2;;;;;;;;;;;;/h3-8H2,1-2H3;;;;;;;;;;;;/q;4*+2;8*-1.
What are the key properties of tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride?
tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride has a molecular weight of 819.63 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(barium(2+));bis(butoxycarbonyl) carbonate;hydride is sourced from PubChem (CID 174616136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).