3-butylimino-2-methylbutanoic acid

C9H17NO2 — CID 23175595

IUPAC3-butylimino-2-methylbutanoic acid
SMILESCCCC/N=C(\C)C(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-4-5-6-10-8(3)7(2)9(11)12/h7H,4-6H2,1-3H3,(H,11,12)/b10-8+
InChIKeyORNPPUJUNJLADM-CSKARUKUSA-N
MW171.24 g/mol
LogP1.97
Rot. Bonds5

About 3-butylimino-2-methylbutanoic acid

3-butylimino-2-methylbutanoic acid (PubChem CID 23175595) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-butylimino-2-methylbutanoic acid.

Molecular Properties

Compound Name3-butylimino-2-methylbutanoic acid
PubChem CID23175595
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-butylimino-2-methylbutanoic acid
SMILESCCCC/N=C(\C)C(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-4-5-6-10-8(3)7(2)9(11)12/h7H,4-6H2,1-3H3,(H,11,12)/b10-8+
InChIKeyORNPPUJUNJLADM-CSKARUKUSA-N
XLogP1.97
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.97
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 3-butylimino-2-methylbutanoic acid?
The IUPAC name of 3-butylimino-2-methylbutanoic acid (CID 23175595) is 3-butylimino-2-methylbutanoic acid.
What is the SMILES notation for 3-butylimino-2-methylbutanoic acid?
The canonical SMILES for 3-butylimino-2-methylbutanoic acid is CCCC/N=C(\C)C(C)C(=O)O.
What is the InChIKey of 3-butylimino-2-methylbutanoic acid?
The InChIKey is ORNPPUJUNJLADM-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-10-8(3)7(2)9(11)12/h7H,4-6H2,1-3H3,(H,11,12)/b10-8+.
What are the key properties of 3-butylimino-2-methylbutanoic acid?
3-butylimino-2-methylbutanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylimino-2-methylbutanoic acid is sourced from PubChem (CID 23175595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).