[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium

C8H18NO2+ — CID 6994014

IUPAC[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium
SMILESCCOC(=O)[C@@H]([NH3+])CC(C)C
InChIInChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/p+1/t7-/m0/s1
InChIKeyQIGLJVBIRIXQRN-ZETCQYMHSA-O
MW160.24 g/mol
LogP0.21
Rot. Bonds4

About [(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium

[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium (PubChem CID 6994014) has the molecular formula C8H18NO2+ and a molecular weight of 160.24 g/mol. Its IUPAC name is [(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium
PubChem CID6994014
Molecular FormulaC8H18NO2+
Molecular Weight160.24 g/mol
Exact Mass160.13
IUPAC Name[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium
SMILESCCOC(=O)[C@@H]([NH3+])CC(C)C
InChIInChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/p+1/t7-/m0/s1
InChIKeyQIGLJVBIRIXQRN-ZETCQYMHSA-O
XLogP0.21
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
[(2S)-1-ethoxy-1-oxopentan-2-yl]azanium chloride
CID 11194687
[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]azanium
CID 7271814
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
ethyl (2S)-2-(aminomethyl)-4-methylpentanoate
CID 94397761
ethyl 2-(aminomethyl)-4-methylpentanoate
CID 16641205
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544
ethyl (2R)-4-methyl-2-propan-2-yloxypentanoate
CID 89114303
[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride
CID 10922646
(1-ethoxy-3-methylsulfinyl-1-oxopropan-2-yl)azanium chloride
CID 110189849

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium?
The IUPAC name of [(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium (CID 6994014) is [(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium?
The canonical SMILES for [(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium is CCOC(=O)[C@@H]([NH3+])CC(C)C.
What is the InChIKey of [(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium?
The InChIKey is QIGLJVBIRIXQRN-ZETCQYMHSA-O. The full InChI is InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/p+1/t7-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium?
[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium has a molecular weight of 160.24 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 6994014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).