2-(acetylazaniumyl)-4-methylpentanoate

C8H15NO3 — CID 5231552

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IUPAC2-(acetylazaniumyl)-4-methylpentanoate
SMILESCC(=O)[NH2+]C(CC(C)C)C(=O)[O-]
InChIInChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyWXNXCEHXYPACJF-UHFFFAOYSA-N
MW173.21 g/mol
LogP-1.74
Rot. Bonds4

About 2-(acetylazaniumyl)-4-methylpentanoate

2-(acetylazaniumyl)-4-methylpentanoate (PubChem CID 5231552) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-(acetylazaniumyl)-4-methylpentanoate.

Molecular Properties

Compound Name2-(acetylazaniumyl)-4-methylpentanoate
PubChem CID5231552
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-(acetylazaniumyl)-4-methylpentanoate
SMILESCC(=O)[NH2+]C(CC(C)C)C(=O)[O-]
InChIInChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyWXNXCEHXYPACJF-UHFFFAOYSA-N
XLogP-1.74
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(acetylazaniumyl)-4-methylpentanoate?
The IUPAC name of 2-(acetylazaniumyl)-4-methylpentanoate (CID 5231552) is 2-(acetylazaniumyl)-4-methylpentanoate.
What is the SMILES notation for 2-(acetylazaniumyl)-4-methylpentanoate?
The canonical SMILES for 2-(acetylazaniumyl)-4-methylpentanoate is CC(=O)[NH2+]C(CC(C)C)C(=O)[O-].
What is the InChIKey of 2-(acetylazaniumyl)-4-methylpentanoate?
The InChIKey is WXNXCEHXYPACJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-(acetylazaniumyl)-4-methylpentanoate?
2-(acetylazaniumyl)-4-methylpentanoate has a molecular weight of 173.21 g/mol, XLogP of -1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylazaniumyl)-4-methylpentanoate is sourced from PubChem (CID 5231552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).