(3,3-dimethyl-2-oxobutyl)azanium

C6H14NO+ — CID 6969881

IUPAC(3,3-dimethyl-2-oxobutyl)azanium
SMILESCC(C)(C)C(=O)C[NH3+]
InChIInChI=1S/C6H13NO/c1-6(2,3)5(8)4-7/h4,7H2,1-3H3/p+1
InChIKeyCRTRUQUJSMFWPD-UHFFFAOYSA-O
MW116.18 g/mol
LogP-0.16
Rot. Bonds1

About (3,3-dimethyl-2-oxobutyl)azanium

(3,3-dimethyl-2-oxobutyl)azanium (PubChem CID 6969881) has the molecular formula C6H14NO+ and a molecular weight of 116.18 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl)azanium.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl)azanium
PubChem CID6969881
Molecular FormulaC6H14NO+
Molecular Weight116.18 g/mol
Exact Mass116.11
IUPAC Name(3,3-dimethyl-2-oxobutyl)azanium
SMILESCC(C)(C)C(=O)C[NH3+]
InChIInChI=1S/C6H13NO/c1-6(2,3)5(8)4-7/h4,7H2,1-3H3/p+1
InChIKeyCRTRUQUJSMFWPD-UHFFFAOYSA-O
XLogP-0.16
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl)azanium?
The IUPAC name of (3,3-dimethyl-2-oxobutyl)azanium (CID 6969881) is (3,3-dimethyl-2-oxobutyl)azanium.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl)azanium?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl)azanium is CC(C)(C)C(=O)C[NH3+].
What is the InChIKey of (3,3-dimethyl-2-oxobutyl)azanium?
The InChIKey is CRTRUQUJSMFWPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13NO/c1-6(2,3)5(8)4-7/h4,7H2,1-3H3/p+1.
What are the key properties of (3,3-dimethyl-2-oxobutyl)azanium?
(3,3-dimethyl-2-oxobutyl)azanium has a molecular weight of 116.18 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl)azanium is sourced from PubChem (CID 6969881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).