[(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium

C11H22NO4+ — CID 167334901

IUPAC[(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium
SMILESCCC(=O)O[C@@H](CC[NH+](C)C)CC(=O)OC
InChIInChI=1S/C11H21NO4/c1-5-10(13)16-9(6-7-12(2)3)8-11(14)15-4/h9H,5-8H2,1-4H3/p+1/t9-/m0/s1
InChIKeyXGZUVZSTXIFHIZ-VIFPVBQESA-O
MW232.30 g/mol
LogP-0.59
Rot. Bonds7

About [(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium

[(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium (PubChem CID 167334901) has the molecular formula C11H22NO4+ and a molecular weight of 232.30 g/mol. Its IUPAC name is [(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium.

Molecular Properties

Compound Name[(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium
PubChem CID167334901
Molecular FormulaC11H22NO4+
Molecular Weight232.30 g/mol
Exact Mass232.15
IUPAC Name[(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium
SMILESCCC(=O)O[C@@H](CC[NH+](C)C)CC(=O)OC
InChIInChI=1S/C11H21NO4/c1-5-10(13)16-9(6-7-12(2)3)8-11(14)15-4/h9H,5-8H2,1-4H3/p+1/t9-/m0/s1
InChIKeyXGZUVZSTXIFHIZ-VIFPVBQESA-O
XLogP-0.59
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
methyl 4-oxo-3-propanoylhexanoate
CID 50987809
(5-methoxy-5-oxo-2-propanoyloxypentyl)-trimethylazanium
CID 162765706
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
(1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate
CID 139957263
methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate
CID 71665499
2-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342
tert-butyl 3-propanoyloxypentanoate
CID 19889267
octadecan-7-yl propanoate
CID 87732278
tetradecan-6-yl propanoate
CID 15483723
lithium;hydride;methyl propanoate
CID 174158387

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium?
The IUPAC name of [(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium (CID 167334901) is [(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium.
What is the SMILES notation for [(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium?
The canonical SMILES for [(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium is CCC(=O)O[C@@H](CC[NH+](C)C)CC(=O)OC.
What is the InChIKey of [(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium?
The InChIKey is XGZUVZSTXIFHIZ-VIFPVBQESA-O. The full InChI is InChI=1S/C11H21NO4/c1-5-10(13)16-9(6-7-12(2)3)8-11(14)15-4/h9H,5-8H2,1-4H3/p+1/t9-/m0/s1.
What are the key properties of [(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium?
[(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium has a molecular weight of 232.30 g/mol, XLogP of -0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-methoxy-5-oxo-3-propanoyloxypentyl]-dimethylazanium is sourced from PubChem (CID 167334901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).