methyl(4-oxobutyl)azanium

C5H12NO+ — CID 20653072

IUPACmethyl(4-oxobutyl)azanium
SMILESC[NH2+]CCCC=O
InChIInChI=1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1
InChIKeyPJZBKCVVFPTFAW-UHFFFAOYSA-O
MW102.16 g/mol
LogP-0.84
Rot. Bonds4

About methyl(4-oxobutyl)azanium

methyl(4-oxobutyl)azanium (PubChem CID 20653072) has the molecular formula C5H12NO+ and a molecular weight of 102.16 g/mol. Its IUPAC name is methyl(4-oxobutyl)azanium.

Molecular Properties

Compound Namemethyl(4-oxobutyl)azanium
PubChem CID20653072
Molecular FormulaC5H12NO+
Molecular Weight102.16 g/mol
Exact Mass102.09
IUPAC Namemethyl(4-oxobutyl)azanium
SMILESC[NH2+]CCCC=O
InChIInChI=1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1
InChIKeyPJZBKCVVFPTFAW-UHFFFAOYSA-O
XLogP-0.84
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl(4-oxobutyl)azanium?
The IUPAC name of methyl(4-oxobutyl)azanium (CID 20653072) is methyl(4-oxobutyl)azanium.
What is the SMILES notation for methyl(4-oxobutyl)azanium?
The canonical SMILES for methyl(4-oxobutyl)azanium is C[NH2+]CCCC=O.
What is the InChIKey of methyl(4-oxobutyl)azanium?
The InChIKey is PJZBKCVVFPTFAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1.
What are the key properties of methyl(4-oxobutyl)azanium?
methyl(4-oxobutyl)azanium has a molecular weight of 102.16 g/mol, XLogP of -0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(4-oxobutyl)azanium is sourced from PubChem (CID 20653072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).