(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium

C13H26NO3+ — CID 148557065

IUPAC(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium
SMILESCC(C)(C)CC(C)(C(=O)OC([NH3+])=O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-11(2,3)8-13(7,12(4,5)6)9(15)17-10(14)16/h8H2,1-7H3,(H2,14,16)/p+1
InChIKeyMUGSEOMNQKRUMU-UHFFFAOYSA-O
MW244.35 g/mol
LogP2.38
Rot. Bonds2

About (2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium

(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium (PubChem CID 148557065) has the molecular formula C13H26NO3+ and a molecular weight of 244.35 g/mol. Its IUPAC name is (2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium.

Molecular Properties

Compound Name(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium
PubChem CID148557065
Molecular FormulaC13H26NO3+
Molecular Weight244.35 g/mol
Exact Mass244.19
IUPAC Name(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium
SMILESCC(C)(C)CC(C)(C(=O)OC([NH3+])=O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-11(2,3)8-13(7,12(4,5)6)9(15)17-10(14)16/h8H2,1-7H3,(H2,14,16)/p+1
InChIKeyMUGSEOMNQKRUMU-UHFFFAOYSA-O
XLogP2.38
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 59862030
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770
(1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123574282
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 143968538
bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+)
CID 158863918
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123624932
[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 129191468

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium?
The IUPAC name of (2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium (CID 148557065) is (2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium.
What is the SMILES notation for (2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium?
The canonical SMILES for (2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium is CC(C)(C)CC(C)(C(=O)OC([NH3+])=O)C(C)(C)C.
What is the InChIKey of (2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium?
The InChIKey is MUGSEOMNQKRUMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25NO3/c1-11(2,3)8-13(7,12(4,5)6)9(15)17-10(14)16/h8H2,1-7H3,(H2,14,16)/p+1.
What are the key properties of (2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium?
(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium has a molecular weight of 244.35 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium is sourced from PubChem (CID 148557065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).