carbanylium;2,2-dimethylbutanoate

C7H14O2 — CID 157088844

IUPACcarbanylium;2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)[O-].[CH3+]
InChIInChI=1S/C6H12O2.CH3/c1-4-6(2,3)5(7)8;/h4H2,1-3H3,(H,7,8);1H3/q;+1/p-1
InChIKeyAEKKURKEZSROHN-UHFFFAOYSA-M
MW130.19 g/mol
LogP0.62
Rot. Bonds2

About carbanylium;2,2-dimethylbutanoate

carbanylium;2,2-dimethylbutanoate (PubChem CID 157088844) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is carbanylium;2,2-dimethylbutanoate.

Molecular Properties

Compound Namecarbanylium;2,2-dimethylbutanoate
PubChem CID157088844
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namecarbanylium;2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)[O-].[CH3+]
InChIInChI=1S/C6H12O2.CH3/c1-4-6(2,3)5(7)8;/h4H2,1-3H3,(H,7,8);1H3/q;+1/p-1
InChIKeyAEKKURKEZSROHN-UHFFFAOYSA-M
XLogP0.62
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

copper bis(2,2-dimethylbutanoate)
CID 158983078
azanium 2,2-dimethylbutanoate
CID 90967382
silver 2,2-dimethylpentanoate
CID 121375132
3,3,5,5-tetramethylheptan-4-one
CID 18520351
sodium 3-chloro-2,2-dimethylpropanoate
CID 23670066
copper(1+);2,2-dimethylheptanoate
CID 159491834
2,2-dimethylbutaneperoxoate
CID 171460044
2,2-dimethylbutanoic acid;methane
CID 159782886
tris(2,2-diethylpropanedioate);iron(6+)
CID 158005810
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
bis(2-butanoyl-2-methylpropanedioate);titanium(4+)
CID 175928304
(2S)-2-ethyl-2-methylpentanoate
CID 86306121

Frequently Asked Questions

What is the IUPAC name of carbanylium;2,2-dimethylbutanoate?
The IUPAC name of carbanylium;2,2-dimethylbutanoate (CID 157088844) is carbanylium;2,2-dimethylbutanoate.
What is the SMILES notation for carbanylium;2,2-dimethylbutanoate?
The canonical SMILES for carbanylium;2,2-dimethylbutanoate is CCC(C)(C)C(=O)[O-].[CH3+].
What is the InChIKey of carbanylium;2,2-dimethylbutanoate?
The InChIKey is AEKKURKEZSROHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2.CH3/c1-4-6(2,3)5(7)8;/h4H2,1-3H3,(H,7,8);1H3/q;+1/p-1.
What are the key properties of carbanylium;2,2-dimethylbutanoate?
carbanylium;2,2-dimethylbutanoate has a molecular weight of 130.19 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;2,2-dimethylbutanoate is sourced from PubChem (CID 157088844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).