2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid

C11H21NO2 — CID 23175620

IUPAC2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid
SMILESCCCC/N=C(\C)C(CCC)C(=O)O
InChIInChI=1S/C11H21NO2/c1-4-6-8-12-9(3)10(7-5-2)11(13)14/h10H,4-8H2,1-3H3,(H,13,14)/b12-9+
InChIKeyGXCITOHZUIRFPT-FMIVXFBMSA-N
MW199.29 g/mol
LogP2.75
Rot. Bonds7

About 2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid

2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid (PubChem CID 23175620) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid.

Molecular Properties

Compound Name2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid
PubChem CID23175620
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid
SMILESCCCC/N=C(\C)C(CCC)C(=O)O
InChIInChI=1S/C11H21NO2/c1-4-6-8-12-9(3)10(7-5-2)11(13)14/h10H,4-8H2,1-3H3,(H,13,14)/b12-9+
InChIKeyGXCITOHZUIRFPT-FMIVXFBMSA-N
XLogP2.75
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid?
The IUPAC name of 2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid (CID 23175620) is 2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid.
What is the SMILES notation for 2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid?
The canonical SMILES for 2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid is CCCC/N=C(\C)C(CCC)C(=O)O.
What is the InChIKey of 2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid?
The InChIKey is GXCITOHZUIRFPT-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-6-8-12-9(3)10(7-5-2)11(13)14/h10H,4-8H2,1-3H3,(H,13,14)/b12-9+.
What are the key properties of 2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid?
2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid is sourced from PubChem (CID 23175620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).