nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate)

C26H34NiO6 — CID 19810778

IUPACnickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate)
SMILESCC(C)Oc1c(C(=O)[O-])cccc1C(C)C.CC(C)Oc1c(C(=O)[O-])cccc1C(C)C.[Ni+2]
InChIInChI=1S/2C13H18O3.Ni/c2*1-8(2)10-6-5-7-11(13(14)15)12(10)16-9(3)4;/h2*5-9H,1-4H3,(H,14,15);/q;;+2/p-2
InChIKeyRCFDPHRRWHOZLJ-UHFFFAOYSA-L
MW501.25 g/mol
LogP3.92
Rot. Bonds8

About nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate)

nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate) (PubChem CID 19810778) has the molecular formula C26H34NiO6 and a molecular weight of 501.25 g/mol. Its IUPAC name is nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate).

Molecular Properties

Compound Namenickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate)
PubChem CID19810778
Molecular FormulaC26H34NiO6
Molecular Weight501.25 g/mol
Exact Mass500.17
IUPAC Namenickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate)
SMILESCC(C)Oc1c(C(=O)[O-])cccc1C(C)C.CC(C)Oc1c(C(=O)[O-])cccc1C(C)C.[Ni+2]
InChIInChI=1S/2C13H18O3.Ni/c2*1-8(2)10-6-5-7-11(13(14)15)12(10)16-9(3)4;/h2*5-9H,1-4H3,(H,14,15);/q;;+2/p-2
InChIKeyRCFDPHRRWHOZLJ-UHFFFAOYSA-L
XLogP3.92
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.25
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid
CID 173417666
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[2,6-di(propan-2-yl)phenoxy]sulfonyl acetate
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1-ethenyl-3-propan-2-yl-2-propan-2-yloxybenzene
CID 22186396
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
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3-(difluoromethoxy)-2-methoxybenzoate
CID 170682141
2-hydroxy-3-propan-2-ylbenzoyl chloride
CID 154138899
methyl 3-hydroxy-2-propan-2-yloxybenzoate
CID 69409235
nickel(2+);phthalate
CID 15798393
2-tert-butylperoxy-3-propan-2-ylbenzoic acid
CID 154159371
(5-propan-2-ylnaphthalen-2-yl) acetate
CID 23110894
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047

Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate)?
The IUPAC name of nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate) (CID 19810778) is nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate).
What is the SMILES notation for nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate)?
The canonical SMILES for nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate) is CC(C)Oc1c(C(=O)[O-])cccc1C(C)C.CC(C)Oc1c(C(=O)[O-])cccc1C(C)C.[Ni+2].
What is the InChIKey of nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate)?
The InChIKey is RCFDPHRRWHOZLJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H18O3.Ni/c2*1-8(2)10-6-5-7-11(13(14)15)12(10)16-9(3)4;/h2*5-9H,1-4H3,(H,14,15);/q;;+2/p-2.
What are the key properties of nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate)?
nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate) has a molecular weight of 501.25 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate) is sourced from PubChem (CID 19810778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).