(2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide

C150H282Fe22O84 — CID 139166121

IUPAC(2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/30C5H10O2.22Fe.12H2O.12O/c30*1-5(2,3)4(6)7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h30*1-3H3,(H,6,7);;;;;;;;;;;;;;;;;;;;;;;12*1H2;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;22*+3;;;;;;;;;;;;;12*-2/p-42
InChIKeyACMZBFCNFZQPDD-UHFFFAOYSA-A
MW4658.41 g/mol
LogP-10.13
Rot. Bonds

About (2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide

(2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide (PubChem CID 139166121) has the molecular formula C150H282Fe22O84 and a molecular weight of 4658.41 g/mol. Its IUPAC name is (2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide.

Molecular Properties

Compound Name(2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide
PubChem CID139166121
Molecular FormulaC150H282Fe22O84
Molecular Weight4658.41 g/mol
Exact Mass4658.35
IUPAC Name(2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/30C5H10O2.22Fe.12H2O.12O/c30*1-5(2,3)4(6)7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h30*1-3H3,(H,6,7);;;;;;;;;;;;;;;;;;;;;;;12*1H2;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;22*+3;;;;;;;;;;;;;12*-2/p-42
InChIKeyACMZBFCNFZQPDD-UHFFFAOYSA-A
XLogP-10.13
TPSA1905.90 Ų
H-Bond Donors
H-Bond Acceptors72
Rotatable Bonds
Heavy Atoms256
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004658.41
LogP ≤ 5-10.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1072

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Related Compounds

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CID 172810367
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barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145
CID 170847809
CID 170847809
tris(2,2-dimethyl-3-oxobutanoate);gold(3+)
CID 23206789
copper 2,2-dimethylpropanedioate
CID 88802618
dialuminum;tris(2,2-dimethylpropanedioate)
CID 160958498
dipotassium;2,2-dimethylpropanedioate
CID 87067111
cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+)
CID 159648131
acetic acid;2,2-dimethylpropanoate;2,2-dimethylpropanoic acid;ethane;methane;molecular hydrogen
CID 157365000

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide?
The IUPAC name of (2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide (CID 139166121) is (2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide.
What is the SMILES notation for (2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide?
The canonical SMILES for (2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide is CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].
What is the InChIKey of (2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide?
The InChIKey is ACMZBFCNFZQPDD-UHFFFAOYSA-A. The full InChI is InChI=1S/30C5H10O2.22Fe.12H2O.12O/c30*1-5(2,3)4(6)7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h30*1-3H3,(H,6,7);;;;;;;;;;;;;;;;;;;;;;;12*1H2;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;22*+3;;;;;;;;;;;;;12*-2/p-42.
What are the key properties of (2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide?
(2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide has a molecular weight of 4658.41 g/mol, XLogP of -10.13, 0 rotatable bonds, 0 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide is sourced from PubChem (CID 139166121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).