(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium

C12H24NO4+ — CID 12905282

IUPAC(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
SMILESCC(=O)OC(CC(=O)OC(C)C)C[N+](C)(C)C
InChIInChI=1S/C12H24NO4/c1-9(2)16-12(15)7-11(17-10(3)14)8-13(4,5)6/h9,11H,7-8H2,1-6H3/q+1
InChIKeyCEZJVRGIZQYDIY-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.97
Rot. Bonds6

About (2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium

(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium (PubChem CID 12905282) has the molecular formula C12H24NO4+ and a molecular weight of 246.33 g/mol. Its IUPAC name is (2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium.

Molecular Properties

Compound Name(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
PubChem CID12905282
Molecular FormulaC12H24NO4+
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
SMILESCC(=O)OC(CC(=O)OC(C)C)C[N+](C)(C)C
InChIInChI=1S/C12H24NO4/c1-9(2)16-12(15)7-11(17-10(3)14)8-13(4,5)6/h9,11H,7-8H2,1-6H3/q+1
InChIKeyCEZJVRGIZQYDIY-UHFFFAOYSA-N
XLogP0.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate
CID 101216826
(2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride
CID 88619330
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067
3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid
CID 175019232
[(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium
CID 126501440
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87307948
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
CID 174950971

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium?
The IUPAC name of (2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium (CID 12905282) is (2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium.
What is the SMILES notation for (2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium?
The canonical SMILES for (2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium is CC(=O)OC(CC(=O)OC(C)C)C[N+](C)(C)C.
What is the InChIKey of (2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium?
The InChIKey is CEZJVRGIZQYDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO4/c1-9(2)16-12(15)7-11(17-10(3)14)8-13(4,5)6/h9,11H,7-8H2,1-6H3/q+1.
What are the key properties of (2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium?
(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium has a molecular weight of 246.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium is sourced from PubChem (CID 12905282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).