(5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium

C12H24NO4+ — CID 162765706

IUPAC(5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium
SMILESCCC(=O)OC(CCC(=O)OC)C[N+](C)(C)C
InChIInChI=1S/C12H24NO4/c1-6-11(14)17-10(9-13(2,3)4)7-8-12(15)16-5/h10H,6-9H2,1-5H3/q+1
InChIKeyJWNLKFRZRVBYOB-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.97
Rot. Bonds7

About (5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium

(5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium (PubChem CID 162765706) has the molecular formula C12H24NO4+ and a molecular weight of 246.33 g/mol. Its IUPAC name is (5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium.

Molecular Properties

Compound Name(5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium
PubChem CID162765706
Molecular FormulaC12H24NO4+
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name(5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium
SMILESCCC(=O)OC(CCC(=O)OC)C[N+](C)(C)C
InChIInChI=1S/C12H24NO4/c1-6-11(14)17-10(9-13(2,3)4)7-8-12(15)16-5/h10H,6-9H2,1-5H3/q+1
InChIKeyJWNLKFRZRVBYOB-UHFFFAOYSA-N
XLogP0.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
CID 87773794
CID 87773794
magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 53340052
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate
CID 129316412
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate;hydrochloride
CID 126456054
[(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium
CID 167334901
methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
dimethyl 4-methylheptanedioate
CID 521222
3-(3-oxohexanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156962591
methyl (4S)-5-hydroxy-4-methylpentanoate
CID 162445793
3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium
CID 88682003
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium?
The IUPAC name of (5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium (CID 162765706) is (5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium.
What is the SMILES notation for (5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium?
The canonical SMILES for (5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium is CCC(=O)OC(CCC(=O)OC)C[N+](C)(C)C.
What is the InChIKey of (5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium?
The InChIKey is JWNLKFRZRVBYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO4/c1-6-11(14)17-10(9-13(2,3)4)7-8-12(15)16-5/h10H,6-9H2,1-5H3/q+1.
What are the key properties of (5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium?
(5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium has a molecular weight of 246.33 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium is sourced from PubChem (CID 162765706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).