(1-methoxy-1,3-dioxopentan-2-yl)azanium

C6H12NO3+ — CID 167407438

IUPAC(1-methoxy-1,3-dioxopentan-2-yl)azanium
SMILESCCC(=O)C([NH3+])C(=O)OC
InChIInChI=1S/C6H11NO3/c1-3-4(8)5(7)6(9)10-2/h5H,3,7H2,1-2H3/p+1
InChIKeyUSSHZPHVPZFKMT-UHFFFAOYSA-O
MW146.17 g/mol
LogP-1.25
Rot. Bonds3

About (1-methoxy-1,3-dioxopentan-2-yl)azanium

(1-methoxy-1,3-dioxopentan-2-yl)azanium (PubChem CID 167407438) has the molecular formula C6H12NO3+ and a molecular weight of 146.17 g/mol. Its IUPAC name is (1-methoxy-1,3-dioxopentan-2-yl)azanium.

Molecular Properties

Compound Name(1-methoxy-1,3-dioxopentan-2-yl)azanium
PubChem CID167407438
Molecular FormulaC6H12NO3+
Molecular Weight146.17 g/mol
Exact Mass146.08
IUPAC Name(1-methoxy-1,3-dioxopentan-2-yl)azanium
SMILESCCC(=O)C([NH3+])C(=O)OC
InChIInChI=1S/C6H11NO3/c1-3-4(8)5(7)6(9)10-2/h5H,3,7H2,1-2H3/p+1
InChIKeyUSSHZPHVPZFKMT-UHFFFAOYSA-O
XLogP-1.25
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 5-1.25
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

methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate
CID 88863835
(1-methoxy-1-oxopropan-2-yl)azanium chloride
CID 10931506
(6-azaniumyl-1,7-dimethoxy-1,7-dioxoheptan-2-yl)azanium
CID 59280329
methyl (2S)-2-amino-6-methyl-5-oxoheptanoate
CID 58666346
[(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride
CID 11089122
methyl 4-oxo-3-propanoylhexanoate
CID 50987809
methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid
CID 174906211
methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate
CID 165483540
(4R)-4-amino-5-methylhexan-3-one
CID 88898778
[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium
CID 2305646
(2-amino-3-oxopentanoyl) 2-amino-3-oxopentanoate
CID 174581948
alumane;methyl 2-butanoyl-3-oxohexanoate
CID 173089546

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1,3-dioxopentan-2-yl)azanium?
The IUPAC name of (1-methoxy-1,3-dioxopentan-2-yl)azanium (CID 167407438) is (1-methoxy-1,3-dioxopentan-2-yl)azanium.
What is the SMILES notation for (1-methoxy-1,3-dioxopentan-2-yl)azanium?
The canonical SMILES for (1-methoxy-1,3-dioxopentan-2-yl)azanium is CCC(=O)C([NH3+])C(=O)OC.
What is the InChIKey of (1-methoxy-1,3-dioxopentan-2-yl)azanium?
The InChIKey is USSHZPHVPZFKMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11NO3/c1-3-4(8)5(7)6(9)10-2/h5H,3,7H2,1-2H3/p+1.
What are the key properties of (1-methoxy-1,3-dioxopentan-2-yl)azanium?
(1-methoxy-1,3-dioxopentan-2-yl)azanium has a molecular weight of 146.17 g/mol, XLogP of -1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1,3-dioxopentan-2-yl)azanium is sourced from PubChem (CID 167407438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).