barium(2+);bis(3,3,5,5-tetramethylhexanoate)

C20H38BaO4 — CID 164512103

IUPACbarium(2+);bis(3,3,5,5-tetramethylhexanoate)
SMILESCC(C)(C)CC(C)(C)CC(=O)[O-].CC(C)(C)CC(C)(C)CC(=O)[O-].[Ba+2]
InChIInChI=1S/2C10H20O2.Ba/c2*1-9(2,3)7-10(4,5)6-8(11)12;/h2*6-7H2,1-5H3,(H,11,12);/q;;+2/p-2
InChIKeyROSHGJWNZDDJFF-UHFFFAOYSA-L
MW479.85 g/mol
LogP2.80
Rot. Bonds6

About barium(2+);bis(3,3,5,5-tetramethylhexanoate)

barium(2+);bis(3,3,5,5-tetramethylhexanoate) (PubChem CID 164512103) has the molecular formula C20H38BaO4 and a molecular weight of 479.85 g/mol. Its IUPAC name is barium(2+);bis(3,3,5,5-tetramethylhexanoate).

Molecular Properties

Compound Namebarium(2+);bis(3,3,5,5-tetramethylhexanoate)
PubChem CID164512103
Molecular FormulaC20H38BaO4
Molecular Weight479.85 g/mol
Exact Mass480.18
IUPAC Namebarium(2+);bis(3,3,5,5-tetramethylhexanoate)
SMILESCC(C)(C)CC(C)(C)CC(=O)[O-].CC(C)(C)CC(C)(C)CC(=O)[O-].[Ba+2]
InChIInChI=1S/2C10H20O2.Ba/c2*1-9(2,3)7-10(4,5)6-8(11)12;/h2*6-7H2,1-5H3,(H,11,12);/q;;+2/p-2
InChIKeyROSHGJWNZDDJFF-UHFFFAOYSA-L
XLogP2.80
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.85
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 71479044
hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))
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manganese;3,3,5,5-tetramethylhexanoic acid
CID 139596893
2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate
CID 18986971
N,3,3,5,5-pentamethylhexanamide
CID 134573804
(2S)-2-azaniumyl-2-methylbutanedioate
CID 7015722
2,2,4,4,6,6-hexamethylheptane
CID 2795065
disilver;2-hydroxy-2-methylbutanedioate
CID 23440528
2,4,4,6,6,8,8-heptamethylnon-1-ene
CID 545785
2,4,4,6,6,8,8,10,10-nonamethylundec-1-ene
CID 163753121
3,3-difluorobutanoate;fluoromethane;hydron;methane
CID 159265772
3-(carboxylatomethyl)-3-hydroxypentanedioate
CID 3381253

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3,3,5,5-tetramethylhexanoate)?
The IUPAC name of barium(2+);bis(3,3,5,5-tetramethylhexanoate) (CID 164512103) is barium(2+);bis(3,3,5,5-tetramethylhexanoate).
What is the SMILES notation for barium(2+);bis(3,3,5,5-tetramethylhexanoate)?
The canonical SMILES for barium(2+);bis(3,3,5,5-tetramethylhexanoate) is CC(C)(C)CC(C)(C)CC(=O)[O-].CC(C)(C)CC(C)(C)CC(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(3,3,5,5-tetramethylhexanoate)?
The InChIKey is ROSHGJWNZDDJFF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20O2.Ba/c2*1-9(2,3)7-10(4,5)6-8(11)12;/h2*6-7H2,1-5H3,(H,11,12);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3,3,5,5-tetramethylhexanoate)?
barium(2+);bis(3,3,5,5-tetramethylhexanoate) has a molecular weight of 479.85 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3,3,5,5-tetramethylhexanoate) is sourced from PubChem (CID 164512103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).