iodanium 2,2-dimethylpropanoate

C5H11IO2 — CID 172810367

IUPACiodanium 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)[O-].[IH2+]
InChIInChI=1S/C5H10O2.H2I/c1-5(2,3)4(6)7;/h1-3H3,(H,6,7);1H2/q;+1/p-1
InChIKeyFKDPCEQLYOHLKR-UHFFFAOYSA-M
MW230.04 g/mol
LogP-3.75
Rot. Bonds

About iodanium 2,2-dimethylpropanoate

iodanium 2,2-dimethylpropanoate (PubChem CID 172810367) has the molecular formula C5H11IO2 and a molecular weight of 230.04 g/mol. Its IUPAC name is iodanium 2,2-dimethylpropanoate.

Molecular Properties

Compound Nameiodanium 2,2-dimethylpropanoate
PubChem CID172810367
Molecular FormulaC5H11IO2
Molecular Weight230.04 g/mol
Exact Mass229.98
IUPAC Nameiodanium 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)[O-].[IH2+]
InChIInChI=1S/C5H10O2.H2I/c1-5(2,3)4(6)7;/h1-3H3,(H,6,7);1H2/q;+1/p-1
InChIKeyFKDPCEQLYOHLKR-UHFFFAOYSA-M
XLogP-3.75
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 5-3.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium 2,2-dimethylpropanoate
CID 23662159
2,2-dimethylpropanoate;palladium
CID 146681285
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145
(2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide
CID 139166121
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 iodanium 2,2-dimethylpropanoate?
The IUPAC name of iodanium 2,2-dimethylpropanoate (CID 172810367) is iodanium 2,2-dimethylpropanoate.
What is the SMILES notation for iodanium 2,2-dimethylpropanoate?
The canonical SMILES for iodanium 2,2-dimethylpropanoate is CC(C)(C)C(=O)[O-].[IH2+].
What is the InChIKey of iodanium 2,2-dimethylpropanoate?
The InChIKey is FKDPCEQLYOHLKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O2.H2I/c1-5(2,3)4(6)7;/h1-3H3,(H,6,7);1H2/q;+1/p-1.
What are the key properties of iodanium 2,2-dimethylpropanoate?
iodanium 2,2-dimethylpropanoate has a molecular weight of 230.04 g/mol, XLogP of -3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodanium 2,2-dimethylpropanoate is sourced from PubChem (CID 172810367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).