3-hexylimino-2-methylbutanoic acid

C11H21NO2 — CID 23175607

IUPAC3-hexylimino-2-methylbutanoic acid
SMILESCCCCCC/N=C(\C)C(C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-4-5-6-7-8-12-10(3)9(2)11(13)14/h9H,4-8H2,1-3H3,(H,13,14)/b12-10+
InChIKeyDJKJIEPBXOSHSO-ZRDIBKRKSA-N
MW199.29 g/mol
LogP2.75
Rot. Bonds7

About 3-hexylimino-2-methylbutanoic acid

3-hexylimino-2-methylbutanoic acid (PubChem CID 23175607) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-hexylimino-2-methylbutanoic acid.

Molecular Properties

Compound Name3-hexylimino-2-methylbutanoic acid
PubChem CID23175607
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name3-hexylimino-2-methylbutanoic acid
SMILESCCCCCC/N=C(\C)C(C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-4-5-6-7-8-12-10(3)9(2)11(13)14/h9H,4-8H2,1-3H3,(H,13,14)/b12-10+
InChIKeyDJKJIEPBXOSHSO-ZRDIBKRKSA-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 3-hexylimino-2-methylbutanoic acid?
The IUPAC name of 3-hexylimino-2-methylbutanoic acid (CID 23175607) is 3-hexylimino-2-methylbutanoic acid.
What is the SMILES notation for 3-hexylimino-2-methylbutanoic acid?
The canonical SMILES for 3-hexylimino-2-methylbutanoic acid is CCCCCC/N=C(\C)C(C)C(=O)O.
What is the InChIKey of 3-hexylimino-2-methylbutanoic acid?
The InChIKey is DJKJIEPBXOSHSO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-5-6-7-8-12-10(3)9(2)11(13)14/h9H,4-8H2,1-3H3,(H,13,14)/b12-10+.
What are the key properties of 3-hexylimino-2-methylbutanoic acid?
3-hexylimino-2-methylbutanoic 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 3-hexylimino-2-methylbutanoic acid is sourced from PubChem (CID 23175607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).