2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate

C15H31NO2 — CID 153319116

IUPAC2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate
SMILESCC(C)(C)C[N+](C)(C)CCC(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C15H31NO2/c1-14(2,3)11-16(7,8)10-9-12(13(17)18)15(4,5)6/h12H,9-11H2,1-8H3
InChIKeyVVSUMSOSJSHBTM-UHFFFAOYSA-N
MW257.42 g/mol
LogP1.91
Rot. Bonds5

About 2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate

2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate (PubChem CID 153319116) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate
PubChem CID153319116
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate
SMILESCC(C)(C)C[N+](C)(C)CCC(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C15H31NO2/c1-14(2,3)11-16(7,8)10-9-12(13(17)18)15(4,5)6/h12H,9-11H2,1-8H3
InChIKeyVVSUMSOSJSHBTM-UHFFFAOYSA-N
XLogP1.91
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate?
The IUPAC name of 2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate (CID 153319116) is 2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate.
What is the SMILES notation for 2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate?
The canonical SMILES for 2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate is CC(C)(C)C[N+](C)(C)CCC(C(=O)[O-])C(C)(C)C.
What is the InChIKey of 2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate?
The InChIKey is VVSUMSOSJSHBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-14(2,3)11-16(7,8)10-9-12(13(17)18)15(4,5)6/h12H,9-11H2,1-8H3.
What are the key properties of 2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate?
2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate has a molecular weight of 257.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2-dimethylpropyl(dimethyl)azaniumyl]ethyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 153319116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).