azanium 3,3-dimethyl-2-oxobutanoate

C6H13NO3 — CID 87535446

IUPACazanium 3,3-dimethyl-2-oxobutanoate
SMILESCC(C)(C)C(=O)C(=O)[O-].[NH4+]
InChIInChI=1S/C6H10O3.H3N/c1-6(2,3)4(7)5(8)9;/h1-3H3,(H,8,9);1H3
InChIKeyLDTXVXDKDAWPNA-UHFFFAOYSA-N
MW147.17 g/mol
LogP-0.27
Rot. Bonds1

About azanium 3,3-dimethyl-2-oxobutanoate

azanium 3,3-dimethyl-2-oxobutanoate (PubChem CID 87535446) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is azanium 3,3-dimethyl-2-oxobutanoate.

Molecular Properties

Compound Nameazanium 3,3-dimethyl-2-oxobutanoate
PubChem CID87535446
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Nameazanium 3,3-dimethyl-2-oxobutanoate
SMILESCC(C)(C)C(=O)C(=O)[O-].[NH4+]
InChIInChI=1S/C6H10O3.H3N/c1-6(2,3)4(7)5(8)9;/h1-3H3,(H,8,9);1H3
InChIKeyLDTXVXDKDAWPNA-UHFFFAOYSA-N
XLogP-0.27
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azanium 3,3-dimethyl-2-oxobutanoate?
The IUPAC name of azanium 3,3-dimethyl-2-oxobutanoate (CID 87535446) is azanium 3,3-dimethyl-2-oxobutanoate.
What is the SMILES notation for azanium 3,3-dimethyl-2-oxobutanoate?
The canonical SMILES for azanium 3,3-dimethyl-2-oxobutanoate is CC(C)(C)C(=O)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 3,3-dimethyl-2-oxobutanoate?
The InChIKey is LDTXVXDKDAWPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.H3N/c1-6(2,3)4(7)5(8)9;/h1-3H3,(H,8,9);1H3.
What are the key properties of azanium 3,3-dimethyl-2-oxobutanoate?
azanium 3,3-dimethyl-2-oxobutanoate has a molecular weight of 147.17 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3,3-dimethyl-2-oxobutanoate is sourced from PubChem (CID 87535446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).